ChemSpider 2D Image | E-cinnamylamine | C9H11N

E-cinnamylamine

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID4778507
  • Double-bond stereo - Double-bond stereo


More details:






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

E-cinnamylamine
(2E)-3-Phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-3-Phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
(2E)-3-Phenylprop-2-en-1-amine
(E)-cinnamylamine
2-Propen-1-amine, 3-phenyl- [ACD/Index Name]
2-Propen-1-amine, 3-phenyl-, (2E)- [ACD/Index Name]
3-Amino-1-phenylprop-1-ene
3-Phenyl-allylamine
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 253.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 105.4±11.3 °C
Index of Refraction: 1.597
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 134.1±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.083  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.457e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7141.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9661
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4521
   Biowin6 (MITI Non-Linear Model):   0.3736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6333
 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):  10.4 Pa (0.0781 mm Hg)
  Log Koa (Koawin est  ): 6.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-007 
       Octanol/air (Koa) model:  9.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  7.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9194 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.5194 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.460 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 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 = 0.714 (BCF = 5.177)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1520  hours   (63.32 days)
    Half-Life from Model Lake : 1.667E+004  hours   (694.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           1.69         1000       
   Water     33.9            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 406 hr




                    

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