ChemSpider 2D Image | (8E)-2-Amino-8-benzylidene-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C23H20N2O

(8E)-2-Amino-8-benzylidene-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID4448118

  • Double-bond stereo - Double-bond stereo

More details:

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

(8E)-2-Amino-8-benzyliden-4-phenyl-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
(8E)-2-Amino-8-benzylidene-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
(8E)-2-Amino-8-benzylidène-4-phényl-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-4-phenyl-8-(phenylmethylene)-, (8E)- [ACD/Index Name]
(8E)-2-amino-8-benzylidene-4-phenyl-4,5,6,7-tetrahydrochromene-3-carbonitrile
1313510-60-9 [RN]
2-amino-4-phenyl-8-(phenylmethylene)-4H-5,6,7-trihydrochromene-3-carbonitrile
NFPMGUPGOPWSQV-NBVRZTHBSA-N

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

A0566/0026116 [DBID]
AF-753/00290059 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 616.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1966.15
    ACD/KOC (pH 5.5): 7864.40
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2021.99
    ACD/KOC (pH 7.4): 8087.78
    Polar Surface Area: 59 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 275.4±5.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-010  (Modified Grain method)
    Subcooled liquid VP: 2.37E-008 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):  2.744
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0098
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0564
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2767
 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):  3.16E-006 Pa (2.37E-008 mm Hg)
  Log Koa (Koawin est  ): 11.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.6698 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.431 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.411865 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.02E+005
      Log Koc:  5.305 

 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 = 3.046 (BCF = 1111)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.54E+005  hours   (2.308E+004 days)
    Half-Life from Model Lake : 6.044E+006  hours   (2.518E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000369        0.0102       1000       
   Water     12.9            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  21.8            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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