InChI=1/C12H19N/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	199671
Empirical Formula:	C₁₂H₁₉N
Molecular Weight:	177.286
Nominal Mass:	177 Da
Average Mass:	177.286 Da
Monoisotopic Mass:	177.15175 Da

Systematic Name:

4-methyl-1-phenylpentan-3-amine

SMILES:

c1ccccc1CCC(N)C(C)C Copy

InChI:

InChI=1/C12H19N/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3 Copy

InChIKey:

MQCYPOVFQBAQCT-UHFFFAOYAK

Std. InChI:

InChI=1S/C12H19N/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3 Copy

Std. InChIKey:

MQCYPOVFQBAQCT-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.06	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.511	Molar Refractivity:	57.78 cm³
Molar Volume:	192.7 cm³	Polarizability:	22.9 10^-24cm³
Surface Tension:	34.4 dyne/cm	Density:	0.919 g/cm³
Flash Point:	109.6 °C	Enthalpy of Vaporization:	49.9 kJ/mol
Boiling Point:	261.3 °C at 760 mmHg	Vapour Pressure:	0.0116 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0201 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):  754
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9997
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.1060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1678
 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):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 7.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  5.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  0.000457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4234 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6238
      Log Koc:  3.795 

 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 = 1.901 (BCF = 79.6)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      310.7  hours   (12.95 days)
    Half-Life from Model Lake :       3501  hours   (145.9 days)

 Removal In Wastewater Treatment:
    Total removal:              10.70  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.429           4.39         1000       
   Water     24.6            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.858           3.24e+003    0          
     Persistence Time: 464 hr

SimBioSys LASSO