ChemSpider 2D Image | 2-Amino-5-(4-chlorophenyl)-3-furonitrile | C11H7ClN2O

2-Amino-5-(4-chlorophenyl)-3-furonitrile

  • Molecular FormulaC11H7ClN2O
  • Average mass218.639 Da
  • Monoisotopic mass218.024689 Da
  • ChemSpider ID3053658

More details:

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

26454-85-3 [RN]
2-Amino-5-(4-chlorophenyl)-3-furonitrile [ACD/IUPAC Name]
2-Amino-5-(4-chlorophényl)-3-furonitrile [French] [ACD/IUPAC Name]
2-Amino-5-(4-chloro-phenyl)-furan-3; -carbonitrile
2-amino-5-(4-chlorophenyl)furan-3-carbonitrile
2-AMINO-5-(4-CHLORO-PHENYL)-FURAN-3-CARBONITRILE
2-Amino-5-(4-chlorphenyl)-3-furonitril [German] [ACD/IUPAC Name]
3-Furancarbonitrile, 2-amino-5-(4-chlorophenyl)- [ACD/Index Name]
2-amino-5-(4 -chlorophenyl)furan-3-carbonitrile
2-Amino-5-(4-chloro-phenyl)-furan-3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03173481 [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: 404.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.5±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.09
ACD/KOC (pH 5.5): 714.07
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.09
ACD/KOC (pH 7.4): 714.07
Polar Surface Area: 63 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 156.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.81E-005 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):  57.32
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.6515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3212
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.00514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9806 E-12 cm3/molecule-sec
      Half-Life =     0.893 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.5
      Log Koc:  2.954 

 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 = 1.573 (BCF = 37.39)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.324E+005  hours   (3.468E+004 days)
    Half-Life from Model Lake : 9.081E+006  hours   (3.784E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00811         21.4         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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