ChemSpider 2D Image | MFCD00028630 | C14H12Cl2N4O2

MFCD00028630

  • Molecular FormulaC14H12Cl2N4O2
  • Average mass339.177 Da
  • Monoisotopic mass338.033722 Da
  • ChemSpider ID204289

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

1,2-Hydrazinedicarboxamide, N1,N2-bis(3-chlorophenyl)- [ACD/Index Name]
17696-88-7 [RN]
4-(3-CHLOROPHENYL)-1-(N-(3-CHLOROPHENYL)CARBAMOYL)SEMICARBAZIDE
MFCD00028630
N,N'-Bis(3-chlorophenyl)-1,2-hydrazinedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3-chlorophényl)-1,2-hydrazinedicarboxamide [French] [ACD/IUPAC Name]
N,N'-Bis(3-chlorphenyl)-1,2-hydrazindicarboxamid [German] [ACD/IUPAC Name]
N1,N2-bis(3-chlorophenyl)-1,2-hydrazinedicarboxamide
https://mcule.com/MCULE-9149203428
n,n'-bis(3-chlorophenyl)hydrazine-1,2-dicarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC33734 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.38
ACD/KOC (pH 5.5): 1710.29
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 146.47
ACD/KOC (pH 7.4): 1082.67
Polar Surface Area: 82 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 225.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-011  (Modified Grain method)
    Subcooled liquid VP: 6.86E-009 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):  8.254
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -18.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2212
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0364  (months      )
   Biowin4 (Primary Survey Model) :   3.0277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5918
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  9.15E-007 Pa (6.86E-009 mm Hg)
  Log Koa (Koawin est  ): 21.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  9.73E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0164 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3965
      Log Koc:  3.598 

 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 = 1.951 (BCF = 89.38)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.343E+016  hours   (2.643E+015 days)
    Half-Life from Model Lake : 6.919E+017  hours   (2.883E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.58e-011       4.14         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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