ChemSpider 2D Image | Nitroketene dimethyl mercaptal | C4H7NO2S2

Nitroketene dimethyl mercaptal

  • Molecular FormulaC4H7NO2S2
  • Average mass165.234 Da
  • Monoisotopic mass164.991821 Da
  • ChemSpider ID75448

More details:

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

(2-Nitroethene-1,1-diyl)bis(methylsulfane)
1,1-Bis(methylsulfanyl)-2-nitroethen [German] [ACD/IUPAC Name]
1,1-Bis(methylsulfanyl)-2-nitroethene [ACD/IUPAC Name]
1,1-Bis(méthylsulfanyl)-2-nitroéthène [French] [ACD/IUPAC Name]
1,1-Bis(methylthio)-2-nitroethylene
13623-94-4 [RN]
1-nitro-2,2-bis(methylthio)ethylene
237-108-4 [EINECS]
Ethene, 1,1-bis(methylthio)-2-nitro- [ACD/Index Name]
MFCD00010443 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

279706_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 241513 [DBID]
NSC241513 [DBID]
ZINC01763921 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 248.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 104.1±25.9 °C
Index of Refraction: 1.575
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.75
ACD/KOC (pH 5.5): 190.49
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.75
ACD/KOC (pH 7.4): 190.49
Polar Surface Area: 96 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 128.7±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.015  (Modified Grain method)
    Subcooled liquid VP: 0.0226 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):  3169
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -5.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.6598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  3.01 Pa (0.0226 mm Hg)
  Log Koa (Koawin est  ): 6.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-007 
       Octanol/air (Koa) model:  7.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-005 
       Mackay model           :  7.96E-005 
       Octanol/air (Koa) model:  5.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0316 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.3
      Log Koc:  2.226 

 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 = 0.130 (BCF = 1.348)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7603  hours   (316.8 days)
    Half-Life from Model Lake : 8.305E+004  hours   (3461 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.833           11.1         1000       
   Water     39.6            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 428 hr

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