ChemSpider 2D Image | (3E)-4-Phenyl-3-buten-2-amine | C10H13N

(3E)-4-Phenyl-3-buten-2-amine

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID4946482

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-Phenyl-3-buten-2-amin [German] [ACD/IUPAC Name]
(3E)-4-Phenyl-3-buten-2-amine [ACD/IUPAC Name]
(3E)-4-Phényl-3-butén-2-amine [French] [ACD/IUPAC Name]
3-Buten-2-amine, 4-phenyl-, (3E)- [ACD/Index Name]
(2E)-1-methyl-3-phenylprop-2-enylamine
(2E)-1-Methyl-3-phenyl-prop-2-enylamine
(E)-4-phenylbut-3-en-2-amine
4-phenylbut-3-en-2-amine
51616-91-2 [RN]
53309-95-8 [RN]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 262.2±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±3.0 kJ/mol
    Flash Point: 109.0±11.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -1.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 151.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0567  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9445
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3841.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -4.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9594
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3106
   Biowin6 (MITI Non-Linear Model):   0.1929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  7.2 Pa (0.054 mm Hg)
  Log Koa (Koawin est  ): 6.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4424 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.0424 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.222 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): 2.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2046
      Log Koc:  3.311 

 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 = 1.036 (BCF = 10.86)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1203  hours   (50.14 days)
    Half-Life from Model Lake : 1.323E+004  hours   (551.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  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       0.176           1.59         1000       
   Water     29.3            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 432 hr

    Click to predict properties on the Chemicalize site


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