ChemSpider 2D Image | {[4-(Trichloromethoxy)phenyl]hydrazono}malononitrile | C10H5Cl3N4O

{[4-(Trichloromethoxy)phenyl]hydrazono}malononitrile

  • Molecular FormulaC10H5Cl3N4O
  • Average mass303.532 Da
  • Monoisotopic mass301.952881 Da
  • ChemSpider ID129400

More details:

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

{[4-(Trichlormethoxy)phenyl]hydrazono}malononitril [German] [ACD/IUPAC Name]
{[4-(Trichloromethoxy)phenyl]hydrazono}malononitrile [ACD/IUPAC Name]
{[4-(Trichlorométhoxy)phényl]hydrazono}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, ((4-(trichloromethoxy)phenyl)hydrazono)-
Propanedinitrile, 2-[2-[4-(trichloromethoxy)phenyl]hydrazinylidene]- [ACD/Index Name]
21609-11-0 [RN]
carbonyl cyanide p-(trichloromethoxy)-phenylhydrazone
Carbonylcyanide-4-trichloromethoxyphenylhydrazone
Carbonylcyanide-p-trichloromethoxyphenylhydrazone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.3±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 424.75
ACD/KOC (pH 5.5): 2432.78
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 25.31
ACD/KOC (pH 7.4): 144.99
Polar Surface Area: 81 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 207.9±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.18E-006 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):  5.041
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.53 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 :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.9504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5739  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2514
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2542
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.996 

 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): 0.282 (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 = 2.335 (BCF = 216.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.8E+007  hours   (2.833E+006 days)
    Half-Life from Model Lake : 7.419E+008  hours   (3.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       3.34e-005       6.96         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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