InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	7130
Empirical Formula:	C₈H₁₁N
Molecular Weight:	121.1796
Nominal Mass:	121 Da
Average Mass:	121.1796 Da
Monoisotopic Mass:	121.089149 Da

Systematic Name:

1-phenylethanamine

SMILES:

NC(c1ccccc1)C Copy

InChI:

InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 Copy

InChIKey:

RQEUFEKYXDPUSK-UHFFFAOYAS

Std. InChI:

InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 Copy

Std. InChIKey:

RQEUFEKYXDPUSK-UHFFFAOYSA-N

Patents

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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

(+/-)-alpha-Methylbenzylamine

(R,S)-(+/-)-1-Phenylethylamine

.alpha.-Methylbenzylamine

.alpha.-Phenylethylamine

1-Phenylethanamin

1-Phenylethanamine

202-706-6 [EINECS/ELINCS]

220-098-0 [EINECS/ELINCS]

223-423-4 [EINECS/ELINCS]

2-amino-2-phenylethane

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

77892_FLUKA

AI3-03116

AIDS018562

AIDS-018562

C02455

CHEBI:670

HSDB 2742

M31104_ALDRICH

MFCD00008069

NSC 8391

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Predicted Properties

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

ACD/LogP:	1.44	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.63	ACD/LogD (pH 7.4):	-0.84
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:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.533	Molar Refractivity:	39.34 cm³
Molar Volume:	126.6 cm³	Polarizability:	15.59 10^-24cm³
Surface Tension:	36.5 dyne/cm	Density:	0.956 g/cm³
Flash Point:	75.8 °C	Enthalpy of Vaporization:	41.93 kJ/mol
Boiling Point:	183 °C at 760 mmHg	Vapour Pressure:	0.788 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.541  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  187 deg C
    Subcooled liquid VP: 0.624 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):  5.438e+004
       log Kow used: 1.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.2e+004 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16951 mg/L
    Wat Sol (Exper. database match) =  42000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4167
   Biowin6 (MITI Non-Linear Model):   0.4074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7079
 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):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 5.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  2.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  1.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8352 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.9
      Log Koc:  2.788 

 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 = 0.445 (BCF = 2.786)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      794.9  hours   (33.12 days)
    Half-Life from Model Lake :       8763  hours   (365.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.697           5.86         1000       
   Water     38.3            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 384 hr

User Data

experimental physchem properties

Boiling Point: 69-70/10mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 79(174F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.945

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5260

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

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