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Search term: MF = 'C_{14}H_{13}N'
ChemSpider 2D Image | 4-Aminostilbene | C14H13N

4-Aminostilbene

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID1068409

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-4-(2-Phenylethenyl)benzenamine
4-(2-phenylethenyl)aniline
4-[(1E)-2-phenylethenyl]aniline
4-[(E)-2-Phenylvinyl]anilin [German] [ACD/IUPAC Name]
4-[(E)-2-Phenylvinyl]aniline [ACD/IUPAC Name]
4-[(E)-2-Phénylvinyl]aniline [French] [ACD/IUPAC Name]
4-[2-Phenylethenyl]aniline
4309-66-4 [RN]
4-Aminostilbene
834-24-2 [RN]
More...

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

MFCD00025377 [DBID]
BRN 2208344 [DBID]
CCRIS 1872 [DBID]
CCRIS 761 [DBID]
NSC 36396 [DBID]
ZINC01088043 [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: 362.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 186.9±17.6 °C
Index of Refraction: 1.704
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.67
ACD/KOC (pH 5.5): 932.27
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.41
ACD/KOC (pH 7.4): 976.16
Polar Surface Area: 26 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 174.9±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000229 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):  38.42
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-008  atm-m3/mole
   Group Method:   1.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5489
   Biowin2 (Non-Linear Model)     :   0.5320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0599
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2295
 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):  0.0305 Pa (0.000229 mm Hg)
  Log Koa (Koawin est  ): 9.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  0.00056 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  0.0429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 167.0377 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5637
      Log Koc:  3.751 

 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 = 2.078 (BCF = 119.5)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.111E+004  hours   (1713 days)
    Half-Life from Model Lake : 4.486E+005  hours   (1.869E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0322          0.927        1000       
   Water     16.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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