ChemSpider 2D Image | {[4-(Trifluoromethoxy)phenyl]hydrazono}malononitrile | C10H5F3N4O


  • Molecular FormulaC10H5F3N4O
  • Average mass254.168 Da
  • Monoisotopic mass254.041550 Da
  • ChemSpider ID3213

More details:

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

{[4-(Trifluormethoxy)phenyl]hydrazono}malononitril [German] [ACD/IUPAC Name]
{[4-(Trifluoromethoxy)phenyl]hydrazono}malononitrile [ACD/IUPAC Name]
{[4-(Trifluorométhoxy)phényl]hydrazono}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[2-[4-(trifluoromethoxy)phenyl]hydrazinylidene]- [ACD/Index Name]
(4-(trifluoromethoxy)phenyl)carbonohydrazonoyl dicyanide

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

Bio1_000432 [DBID]
Bio1_000921 [DBID]
Bio1_001410 [DBID]
Bio2_000365 [DBID]
Bio2_000845 [DBID]
BRN 4693268 [DBID]
KBio2_000409 [DBID]
KBio2_002977 [DBID]
KBio2_005545 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 293.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.2±30.1 °C
Index of Refraction: 1.522
Molar Refractivity: 57.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 175.36
ACD/KOC (pH 5.5): 1281.82
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 9.97
ACD/KOC (pH 7.4): 72.87
Polar Surface Area: 81 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 188.7±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) =  3.55
    Log Kow (Exper. database match) =  3.68
       Exper. Ref:  Sturdik,E et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    MP  (exp database):  174 dec deg C
    Subcooled liquid VP: 5.73E-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):  16.14
       log Kow used: 3.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  481.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.398E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (exp database)
  Log Kaw used:  -6.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8520
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9016  (months      )
   Biowin4 (Primary Survey Model) :   3.1533  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  0.00764 Pa (5.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8995 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  932.9
      Log Koc:  2.970 

 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 = 2.134 (BCF = 136)
       log Kow used: 3.68 (expkow database)

 Volatilization from Water:
    Henry LC:  2.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+005  hours   (1.44E+004 days)
    Half-Life from Model Lake : 3.772E+006  hours   (1.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0127          6.96         1000       
   Water     9.26            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.72e+003 hr


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