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ChemSpider 2D Image | methyl dimethyldithiocarbamate | C4H9NS2

methyl dimethyldithiocarbamate

  • Molecular FormulaC4H9NS2
  • Average mass135.251 Da
  • Monoisotopic mass135.017639 Da
  • ChemSpider ID18397

More details:

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

223-105-5 [EINECS]
3735-92-0 [RN]
Carbamodithioic acid, dimethyl-, methyl ester (9CI)
Carbamodithioic acid, N,N-dimethyl-, methyl ester [ACD/Index Name]
Diméthylcarbamodithioate de méthyle [French] [ACD/IUPAC Name]
Methyl dimethylcarbamodithioate [ACD/IUPAC Name]
methyl dimethyldithiocarbamate
Methyl-dimethylcarbamodithioat [German] [ACD/IUPAC Name]
Carbamic acid, dimethyldithio-, methyl ester
Carbamodithioic acid, dimethyl-, methyl ester
More...

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

AI3-03285 [DBID]
BRN 1742923 [DBID]
NCI60_003772 [DBID]
NSC 40176 [DBID]
NSC40176 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1105 (estimated with error: 89) NIST Spectra mainlib_38066
      1082 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 3735920; Active phase: Apiezon L; Data type: Kovats RI; Authors: Onuska, F.I.; Boos, W.R., Gas Chromatographic and Mass Spectrometric Studies of S-Alkyl Derivatives of N,N-Dialkyl Dithiocarbamates, Anal. Chem., 45(6), 1973, 967-971.) NIST Spectra nist ri

    • Retention Index (Linear):

      2012 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 3735920; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 3735920; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 165.6±23.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 53.9±22.6 °C
Index of Refraction: 1.569
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 124.65
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 124.66
Polar Surface Area: 61 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 120.8±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.587  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.731e+005
       log Kow used: 0.83 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.8907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2675
   Biowin6 (MITI Non-Linear Model):   0.2888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  71.3 Pa (0.535 mm Hg)
  Log Koa (Koawin est  ): 3.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-008 
       Octanol/air (Koa) model:  3.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-006 
       Mackay model           :  3.36E-006 
       Octanol/air (Koa) model:  2.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2904 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.251
      Log Koc:  0.966 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.006  hours
    Half-Life from Model Lake :      173.9  hours   (7.248 days)

 Removal In Wastewater Treatment:
    Total removal:               7.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                5.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            3.6          1000       
   Water     49.5            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0964          3.24e+003    0          
     Persistence Time: 221 hr

Click to predict properties on the Chemicalize site


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