InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3

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Search term: MYWUZJCMWCOHBA-UHFFFAOYAT
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Inherent Properties, Identifiers and References

ChemSpider ID:	1169
Empirical Formula:	C₁₀H₁₅N
Molecular Weight:	149.2328
Nominal Mass:	149 Da
Average Mass:	149.2328 Da
Monoisotopic Mass:	149.120449 Da

Systematic Name:

N-methyl-1-phenylpropan-2-amine

SMILES:

N(C(Cc1ccccc1)C)C Copy

InChI:

InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 Copy

InChIKey:

MYWUZJCMWCOHBA-UHFFFAOYAT

Std. InChI:

InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 Copy

Std. InChIKey:

MYWUZJCMWCOHBA-UHFFFAOYSA-N

LicenseWikipedia Article(s)

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Identifiers

Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(-)-2--(Methyl-amino)-1-phenylpropane

(-)-N-Methylamphetamine

(+/-)-Methamphetamine

(+/-)-N,alpha-Dimethylbenzeneethanamine

(+/-)-N,alpha-Dimethylphenethylamine

(+/-)-N-Methylamphetamine

1-Phenyl-2-methylamino-propan [German]

2-(Methylamino)-1-phenylpropane

225-433-4 [EINECS/ELINCS]

231-559-0 [EINECS/ELINCS]

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

BRN 1072499

BRN 3196526

DivK1c_000988

KBio1_000988

NINDS_000988

NSC169505

NSC169506

NSC22367

NSC403767

Usaf el-36

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	1.94	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.15	ACD/LogD (pH 7.4):	-0.79
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.503	Molar Refractivity:	48.62 cm³
Molar Volume:	164.4 cm³	Polarizability:	19.27 10^-24cm³
Surface Tension:	31.2 dyne/cm	Density:	0.907 g/cm³
Flash Point:	86.8 °C	Enthalpy of Vaporization:	45.19 kJ/mol
Boiling Point:	215.5 °C at 760 mmHg	Vapour Pressure:	0.147 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    MP  (exp database):  172.5 deg C
    Subcooled liquid VP: 0.151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.329e+004
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3076
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6176 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        303  hours   (12.63 days)
    Half-Life from Model Lake :       3408  hours   (142 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           2.77         1000       
   Water     31.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 417 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    MP  (exp database):  172.5 deg C
    Subcooled liquid VP: 0.151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.329e+004
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3076
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6176 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        303  hours   (12.63 days)
    Half-Life from Model Lake :       3408  hours   (142 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           2.77         1000       
   Water     31.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 417 hr

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