ChemSpider 2D Image | 4-Vinylaniline | C8H9N

4-Vinylaniline

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID66344

More details:

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

1520-21-4 [RN]
216-185-8 [EINECS]
4-Ethenylbenzenamine
4-Vinylanilin [German] [ACD/IUPAC Name]
4-Vinylaniline [ACD/IUPAC Name]
4-Vinylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-ethenyl- [ACD/Index Name]
ZR D1U1 [WLN]
[1520-21-4] [RN]
4-Aminostryene [ACD/IUPAC Name]
More...

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

2204173 [Beilstein] [DBID]
333689_ALDRICH [DBID]
536180_ALDRICH [DBID]
CCRIS 4326 [DBID]
MFCD00015329 [DBID] [MDL number]
NSC168484 [DBID]
ZINC01673648 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 238.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 108.6±16.8 °C
Index of Refraction: 1.622
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 195.81
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.87
ACD/KOC (pH 7.4): 228.44
Polar Surface Area: 26 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 117.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  23.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2067
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2154.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-007  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.951E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4571
   Biowin2 (Non-Linear Model)     :   0.3565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2514
   Biowin6 (MITI Non-Linear Model):   0.1715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0440
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 6.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  5.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  4.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5045 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.147 

 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 = 0.823 (BCF = 6.654)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      561.8  hours   (23.41 days)
    Half-Life from Model Lake :       6220  hours   (259.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           1.75         1000       
   Water     32.2            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 412 hr

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