ChemSpider 2D Image | Propyl diethylcarbamodithioate | C8H17NS2

Propyl diethylcarbamodithioate

  • Molecular FormulaC8H17NS2
  • Average mass191.357 Da
  • Monoisotopic mass191.080246 Da
  • ChemSpider ID453256

More details:

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

Carbamodithioic acid, diethyl-, propyl ester
Carbamodithioic acid, N,N-diethyl-, propyl ester [ACD/Index Name]
Diéthylcarbamodithioate de propyle [French] [ACD/IUPAC Name]
Propyl diethylcarbamodithioate [ACD/IUPAC Name]
Propyl-diethylcarbamodithioat [German] [ACD/IUPAC Name]
19047-77-9 [RN]
Carbamic acid, diethyldithio-, propyl ester
Diethyldithiocarbamic acid propyl ester
N,N-Diethyl S-propyl dithiocarbamate
Propyl diethyldithiocarbamate
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1503 (estimated with error: 89) NIST Spectra mainlib_38063
      1520 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 180 C; CAS no: 19047779; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Evans, M.B.; Smith, M.S., A Comparative Study of the Chromatography of Hydroxylated Dialkyldithiocarbamates as Models for Drug Metabolites, Chromatographia, 39(3/4), 1994, 569-576, In original 569-576.) NIST Spectra nist ri
      1569 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 19047779; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 247.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.8±22.6 °C
Index of Refraction: 1.535
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.20
ACD/KOC (pH 5.5): 845.39
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.21
ACD/KOC (pH 7.4): 845.41
Polar Surface Area: 61 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 186.8±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00807  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  2009
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -1.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7360
   Biowin2 (Non-Linear Model)     :   0.7860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.3093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7013
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 4.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  8.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6839 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.5
      Log Koc:  2.070 

 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 = 1.455 (BCF = 28.5)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000363 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.643  hours
    Half-Life from Model Lake :      155.7  hours   (6.489 days)

 Removal In Wastewater Treatment:
    Total removal:              17.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.83  percent
    Total to Air:               13.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.37            2.68         1000       
   Water     17.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 618 hr

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