ChemSpider 2D Image | 4,5-Dimethoxy-2-nitrobenzyl 2-(2-chloroethyl)-1,2-bis(methylsulfonyl)hydrazinecarboxylate | C14H20ClN3O10S2

4,5-Dimethoxy-2-nitrobenzyl 2-(2-chloroethyl)-1,2-bis(methylsulfonyl)hydrazinecarboxylate

  • Molecular FormulaC14H20ClN3O10S2
  • Average mass489.906 Da
  • Monoisotopic mass489.027863 Da
  • ChemSpider ID8110915

More details:






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

1,2-bis(methylsulfonyl)-1-(2-chloroethyl)-2-((4,5-dimethoxy-2-nitrobenzyloxy)carbonyl)hydrazine
2-(2-Chloroéthyl)-1,2-bis(méthylsulfonyl)hydrazinecarboxylate de 4,5-diméthoxy-2-nitrobenzyle [French] [ACD/IUPAC Name]
4,5-Dimethoxy-2-nitrobenzyl 2-(2-chloroethyl)-1,2-bis(methylsulfonyl)hydrazinecarboxylate [ACD/IUPAC Name]
4,5-Dimethoxy-2-nitrobenzyl-2-(2-chlorethyl)-1,2-bis(methylsulfonyl)hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-(2-chloroethyl)-1,2-bis(methylsulfonyl)-, (4,5-dimethoxy-2-nitrophenyl)methyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 636.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 64.30
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 64.30
Polar Surface Area: 182 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 319.6±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.04E-011 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):  62.85
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1134.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3617
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4801
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4989
 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-009 Pa (6.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  614 
   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 =  20.3043 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.321 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    :  1199
      Log Koc:  3.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.245E-006  L/mol-sec
  Kb Half-Life at pH 8:    2663.742  years  
  Kb Half-Life at pH 7: 2.664E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+013  hours   (7.616E+011 days)
    Half-Life from Model Lake : 1.994E+014  hours   (8.308E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.55e-005       12.6         1000       
   Water     48.8            4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.65e+003 hr




                    

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