ChemSpider 2D Image | MFCD00920130 | C20H13N3O3

MFCD00920130

  • Molecular FormulaC20H13N3O3
  • Average mass343.336 Da
  • Monoisotopic mass343.095703 Da
  • ChemSpider ID2368199

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

2-AMINO-4-(3-NITROPHENYL)-4H-BENZO(H)CHROMENE-3-CARBONITRILE
2-Amino-4-(3-nitrophenyl)-4H-benzo[h]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(3-nitrophényl)-4H-benzo[h]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Naphtho[1,2-b]pyran-3-carbonitrile, 2-amino-4-(3-nitrophenyl)- [ACD/Index Name]
MFCD00920130
149550-36-7 [RN]
2-Amino-4-(3-nitro-phenyl)-4H-benzo[h]chromene-3-carbonitrile
4-amino-6-(3-nitrophenyl)-3-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),4,8,11,13-hexaene-5-carbonitrile
4H-Naphtho[1,2-b]pyran-3-carbonitrile,2-amino-4-(3-nitrophenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00655259 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±30.1 °C
    Index of Refraction: 1.741
    Molar Refractivity: 96.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1546.83
    ACD/KOC (pH 5.5): 6673.79
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1549.66
    ACD/KOC (pH 7.4): 6686.00
    Polar Surface Area: 105 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 76.8±5.0 dyne/cm
    Molar Volume: 238.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-009 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):  99.66
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0966 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 :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9265
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0799  (months      )
   Biowin4 (Primary Survey Model) :   3.2307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1243
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0583
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  6.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6301 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.584E+005
      Log Koc:  5.200 

 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 = 1.272 (BCF = 18.69)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.997E+009  hours   (1.249E+008 days)
    Half-Life from Model Lake : 3.269E+010  hours   (1.362E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000934        1.72         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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