ChemSpider 2D Image | 2-Chloro-N'-(diphenylmethylene)acetohydrazide | C15H13ClN2O

2-Chloro-N'-(diphenylmethylene)acetohydrazide

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID527731

More details:

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

29043-58-1 [RN]
2-Chlor-N'-(diphenylmethylen)acetohydrazid [German] [ACD/IUPAC Name]
2-Chloro-N'-(diphenylmethylene)acetohydrazide [ACD/IUPAC Name]
2-Chloro-N'-(diphénylméthylène)acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 2-(diphenylmethylene)hydrazide [ACD/Index Name]
2-chloro-N'-(diphenylmethylidene)acetohydrazide
2-CHLORO-N`-(DIPHENYLMETHYLIDENE)ACETOHYDRAZIDE
Benzophenone chloroacetylhydrazone
MFCD04621520 [MDL number]
N-(benzhydrylideneamino)-2-chloro-acetamide

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

ZINC03278109 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 78.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.06
ACD/KOC (pH 5.5): 1245.09
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.01
ACD/KOC (pH 7.4): 1244.74
Polar Surface Area: 41 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 233.1±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-007 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):  9.335
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8714 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.227E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -8.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7625
   Biowin2 (Non-Linear Model)     :   0.7071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3295
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3577 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.78E+004
      Log Koc:  4.762 

 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 = 2.254 (BCF = 179.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+007  hours   (5.864E+005 days)
    Half-Life from Model Lake : 1.535E+008  hours   (6.397E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00136         17.9         1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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