ChemSpider 2D Image | Phenethylamine | C8H11N

Phenethylamine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID13856352

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Phenethylamine [Wiki]
200-574-4 [EINECS]
2-phenylethan-1-amine
2-Phenylethanamin [German] [ACD/IUPAC Name]
2-Phenylethanamine [ACD/IUPAC Name]
2-Phényléthanamine [French] [ACD/IUPAC Name]
2-Phenylethylamine
64-04-0 [RN]
Benzeneethanamine [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

327C7L2BXQ [DBID]
MFCD00008184 [DBID]
PubChem Substance ID 24866700 [DBID]
128945_ALDRICH [DBID]
241008_ALDRICH [DBID]
407267_ALDRICH [DBID]
41346_FLUKA [DBID]
81558_FLUKA [DBID]
81559_FLUKA [DBID]
AI3-03117 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 196.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.537
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 125.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.34
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.409  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60 deg C
    BP  (exp database):  197.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.325e+004
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-007  atm-m3/mole
   Group Method:   1.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0264
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4197
   Biowin6 (MITI Non-Linear Model):   0.4130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6586
 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):  49.7 Pa (0.373 mm Hg)
  Log Koa (Koawin est  ): 5.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-008 
       Octanol/air (Koa) model:  1.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-006 
       Mackay model           :  4.83E-006 
       Octanol/air (Koa) model:  1.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6779 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.5
      Log Koc:  2.856 

 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 = 0.386 (BCF = 2.431)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3562  hours   (148.4 days)
    Half-Life from Model Lake : 3.895E+004  hours   (1623 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.684           6.81         1000       
   Water     38              360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 406 hr




                    

Click to predict properties on the Chemicalize site






Advertisement