ChemSpider 2D Image | MFCD00030058 | C31H25N2P

MFCD00030058

  • Molecular FormulaC31H25N2P
  • Average mass456.517 Da
  • Monoisotopic mass456.175537 Da
  • ChemSpider ID239031

More details:

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

((DIPHENYLMETHYLENE)HYDRAZONO)TRIPHENYLPHOSPHORANE
(BENZHYDRYLIDENEHYDRAZINYLIDENE)TRIPHENYLPHOSPHORANE
1-(Diphenylmethylen)-2-(triphenylphosphoranyliden)hydrazin [German] [ACD/IUPAC Name]
1-(Diphenylmethylene)-2-(triphenylphosphoranylidene)hydrazine [ACD/IUPAC Name]
1-(Diphénylméthylène)-2-(triphénylphosphoranylidène)hydrazine [French] [ACD/IUPAC Name]
1109-01-9 [RN]
Methanone, diphenyl-, 2-(triphenylphosphoranylidene)hydrazone [ACD/Index Name]
MFCD00030058
METHANONE,DIPHENYL-, (TRIPHENYLPHOSPHORANYLIDENE)HYDRAZONE (9CI)

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

NSC115678 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 323.3±26.8 °C
Index of Refraction: 1.613
Molar Refractivity: 145.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 35 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 418.4±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.15E-010 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):  3.651e-005
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2543e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1707
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4406
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4588
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 18.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  3.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4411 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.954E+009
      Log Koc:  9.597 

 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 = 2.257 (BCF = 180.7)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.697E+007  hours   (4.041E+006 days)
    Half-Life from Model Lake : 1.058E+009  hours   (4.408E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0847          17.8         1000       
   Water     1.71            900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 3.64e+003 hr

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