ChemSpider 2D Image | beta-Aminocinnamonitrile | C9H8N2

β-Aminocinnamonitrile

  • Molecular FormulaC9H8N2
  • Average mass144.173 Da
  • Monoisotopic mass144.068741 Da
  • ChemSpider ID1361451

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-amino-3-phenyl-2-propenenitrile
(2Z)-3-Amino-3-phenylacrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-Amino-3-phenylacrylonitrile [ACD/IUPAC Name]
(2Z)-3-Amino-3-phénylacrylonitrile [French] [ACD/IUPAC Name]
1823-99-0 [RN]
2-Propenenitrile, 3-amino-3-phenyl-, (2Z)- [ACD/Index Name]
3-Phenyl-3-aminoacrylonitrile
Cinnamonitrile, β-amino-
Cinnamonitrile, β-amino-
MFCD00015933 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30106020 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 379.7±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.5±22.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.46
    ACD/KOC (pH 5.5): 173.78
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.47
    ACD/KOC (pH 7.4): 173.95
    Polar Surface Area: 50 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 130.8±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00299 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):  1.934e+005
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7045e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2678
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.2577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6809
 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):  0.399 Pa (0.00299 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000272 
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.000956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1756 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.7
      Log Koc:  2.618 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+005  hours   (2.219E+004 days)
    Half-Life from Model Lake :  5.81E+006  hours   (2.421E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0297          7.98         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 577 hr

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