ChemSpider 2D Image | VPN-4090CE | C4H11ClN2O4S2

VPN-4090CE

  • Molecular FormulaC4H11ClN2O4S2
  • Average mass250.724 Da
  • Monoisotopic mass249.984879 Da
  • ChemSpider ID8374373

More details:

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

127792-84-1 [RN]
Methanesulfonic acid, 1-(2-chloroethyl)-2-(methylsulfonyl)hydrazide [ACD/Index Name]
N-(2-Chlorethyl)-N'-(methylsulfonyl)methansulfonohydrazid [German] [ACD/IUPAC Name]
N-(2-Chloroethyl)-N'-(methylsulfonyl)methanesulfonohydrazide [ACD/IUPAC Name]
N-(2-Chloroéthyl)-N'-(méthylsulfonyl)méthanesulfonohydrazide [French] [ACD/IUPAC Name]
N'-(2-CHLOROETHYL)-N'-METHANESULFONYLMETHANESULFONOHYDRAZIDE
VPN-4090CE
1-(2-chlororoethyl)-1,2,-Bis(methylsulphonyl)hydrazine
1,2-BIS(METHYLSULFONYL)-1-(2-CHLOROETHYL)HYDRAZINE
1,2-BIS-(METHYLSULFONYL)-1-(2-CHLOROETHYL)HYDRAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6ZE344986H [DBID]
UNII:6ZE344986H [DBID]
UNII-6ZE344986H [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 375.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.0±28.4 °C
Index of Refraction: 1.529
Molar Refractivity: 50.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 164.1±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-005 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):  6133
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -6.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5168
   Biowin2 (Non-Linear Model)     :   0.0828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7143
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 5.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  1.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6852 E-12 cm3/molecule-sec
      Half-Life =     1.881 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.51
      Log Koc:  1.712 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+005  hours   (6960 days)
    Half-Life from Model Lake : 1.822E+006  hours   (7.593E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0785          45.1         1000       
   Water     46.6            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 952 hr

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