ChemSpider 2D Image | Prosulfocarb | C14H21NOS

Prosulfocarb

  • Molecular FormulaC14H21NOS
  • Average mass251.388 Da
  • Monoisotopic mass251.134384 Da
  • ChemSpider ID55867

More details:






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

52888-80-9 [RN]
8VCE6FU50D
Boxer
Carbamothioic acid, N,N-dipropyl-, S-(phenylmethyl) ester [ACD/Index Name]
Dipropylcarbamothioate de S-benzyle [French] [ACD/IUPAC Name]
dipropylthiocarbamate de S-benzyle
N,N-Dipropylthiocarbamate de S-benzyle [French]
Prosulfocarb [ISO]
S-Benzyl dipropylcarbamothioate [ACD/IUPAC Name]
S-Benzyl-dipropylcarbamothioat [German] [ACD/IUPAC Name]
More...

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

SC-0574 [DBID]
36520_RIEDEL [DBID]
BRN 4804364 [DBID]
R 15574 [DBID]
RCRA waste no. U387 [DBID]
SC 0574 [DBID]
  • Miscellaneous
    • Chemical Class:

      A monothiocarbamic ester that is carbamothioic <stereo>S</stereo>-acid substituted by two propyl groups at the nitrogen atom and a benzyl group at the the sulfur atom. ChEBI CHEBI:81941
  • Gas Chromatography
    • Retention Index (Kovats):

      1941 (estimated with error: 89) NIST Spectra mainlib_320544, replib_320487
    • Retention Index (Normal Alkane):

      1909 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 52888809; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 352.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 167.1±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 766.25
ACD/KOC (pH 5.5): 4038.61
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 766.25
ACD/KOC (pH 7.4): 4038.61
Polar Surface Area: 46 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 239.6±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) =  4.23
    Log Kow (Exper. database match) =  4.65
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  129 @ 0.25 mm Hg deg C
    VP  (exp database):  5.18E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.484
       log Kow used: 4.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  13.2 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6852 mg/L
    Wat Sol (Exper. database match) =  13.20
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.30E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.432E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (exp database)
  Log Kaw used:  -6.275  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8355
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.1111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5146
 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):  6.91E-005 Pa (5.18E-007 mm Hg)
  Log Koa (Koawin est  ): 10.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6270 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5621
      Log Koc:  3.750 

 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 = 2.881 (BCF = 759.5)
       log Kow used: 4.65 (expkow database)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.141E+004  hours   (2975 days)
    Half-Life from Model Lake : 7.791E+005  hours   (3.246E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0651          7.87         1000       
   Water     10.7            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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