ChemSpider 2D Image | 3-ANILINOACROLEIN ANIL | C15H14N2

3-ANILINOACROLEIN ANIL

  • Molecular FormulaC15H14N2
  • Average mass222.285 Da
  • Monoisotopic mass222.115692 Da
  • ChemSpider ID1363653

  • Double-bond stereo - Double-bond stereo

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

3-ANILINOACROLEIN ANIL
4485-89-6 [RN]
Benzenamine, N,N'-(1E,3E)-1-propen-1-yl-3-ylidenebis- [ACD/Index Name]
MFCD00051805 [MDL number]
N-(3-(PHENYLIMINO)PROPENYL)ANILINE
N-[(1E,3E)-3-(Phenylimino)-1-propen-1-yl]anilin [German] [ACD/IUPAC Name]
N-[(1E,3E)-3-(Phenylimino)-1-propen-1-yl]aniline [ACD/IUPAC Name]
N-[(1E,3E)-3-(Phénylimino)-1-propén-1-yl]aniline [French] [ACD/IUPAC Name]
N-[(1E,3E)-3-(Phenylimino)-1-propenyl]aniline
((1E,3E)-4-phenyl-4-azabuta-1,3-dienyl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC84845 [DBID]
ZINC01701867 [DBID]
ZINC05173695 [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: 361.9±38.0 °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: 172.7±26.8 °C
Index of Refraction: 1.555
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 28.23
ACD/KOC (pH 5.5): 230.86
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 153.55
ACD/KOC (pH 7.4): 1255.91
Polar Surface Area: 24 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 226.5±7.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  82.9
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.059 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6641
   Biowin2 (Non-Linear Model)     :   0.8240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0630
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2726
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 8.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  3.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5769 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.1369 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.641E+004
      Log Koc:  4.215 

 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 = 1.650 (BCF = 44.64)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4596  hours   (191.5 days)
    Half-Life from Model Lake : 5.026E+004  hours   (2094 days)

 Removal In Wastewater Treatment:
    Total removal:               6.15  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.99         1000       
   Water     18.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.481           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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