ChemSpider 2D Image | (1-Amino-2-phenoxyethylidene)malononitrile | C11H9N3O

(1-Amino-2-phenoxyethylidene)malononitrile

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID2044889

More details:

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

(1-Amino-2-phenoxyethyliden)malononitril [German] [ACD/IUPAC Name]
(1-Amino-2-phenoxyethylidene)malononitrile [ACD/IUPAC Name]
(1-Amino-2-phénoxyéthylidène)malononitrile [French] [ACD/IUPAC Name]
118645-79-7 [RN]
2-(1-amino-2-phenoxyethylidene)propanedinitrile
Propanedinitrile, 2-(1-amino-2-phenoxyethylidene)- [ACD/Index Name]
(1-amino-2-phenoxyethylidene)methane-1,1-dicarbonitrile
[118645-79-7] [RN]
2-(1-Amino-2-phenoxyethylidene)malononitrile
aminophenoxyethylidenemalononitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 521.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.1±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.92
    ACD/KOC (pH 5.5): 179.81
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.92
    ACD/KOC (pH 7.4): 179.81
    Polar Surface Area: 83 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 163.1±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  5.856e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9075e+005 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 :   4.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -10.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6805
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5818
   Biowin6 (MITI Non-Linear Model):   0.3342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9584
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 11.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.0721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8910 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002844 E-17 cm3/molecule-sec
      Half-Life =   402.989 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1004
      Log Koc:  3.002 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+009  hours   (7.703E+007 days)
    Half-Life from Model Lake : 2.017E+010  hours   (8.403E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.18e-006       5.14         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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