ChemSpider 2D Image | Drepamon | C16H25NOS

Drepamon

  • Molecular FormulaC16H25NOS
  • Average mass279.441 Da
  • Monoisotopic mass279.165680 Da
  • ChemSpider ID34422

More details:

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

253-190-4 [EINECS]
36756-79-3 [RN]
Carbamothioic acid, N,N-bis(1-methylpropyl)-, S-(phenylmethyl) ester [ACD/Index Name]
Di-sec-butylcarbamothioate de S-benzyle [French] [ACD/IUPAC Name]
di-sec-butylthiocarbamate de S-benzyle
Drepamon
S-(Phenylmethyl) bis(1-methylpropyl)carbamothioate (9CI)
S-Benzyl di-sec-butylcarbamothioate [ACD/IUPAC Name]
S-Benzyl-di-sec-butylcarbamothioat [German] [ACD/IUPAC Name]
S-Benzyl-di-sec-butylthiocarbamat
More...

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

M 3432 [DBID]
BRN 1972813 [DBID]
Caswell No. 082AA [DBID]
EPA Pesticide Chemical Code 110701 [DBID]
M-3432 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Carbamate; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D1016
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1984 (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: 36756793; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 372.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.1±25.9 °C
Index of Refraction: 1.531
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1657.22
ACD/KOC (pH 5.5): 7015.03
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1657.22
ACD/KOC (pH 7.4): 7015.03
Polar Surface Area: 46 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 273.4±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) =  5.07
    Log Kow (Exper. database match) =  4.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  131 @ 0.1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.821
       log Kow used: 4.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5 mg/L (30 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4967 mg/L
    Wat Sol (Exper. database match) =  2.50
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.780E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (exp database)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8221
   Biowin2 (Non-Linear Model)     :   0.8640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0282
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 8.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  9.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.00726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1081 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536E+004
      Log Koc:  4.187 

 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 = 2.688 (BCF = 487.5)
       log Kow used: 4.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      594.9  hours   (24.79 days)
    Half-Life from Model Lake :       6630  hours   (276.2 days)

 Removal In Wastewater Treatment:
    Total removal:              50.71  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.18  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           5.95         1000       
   Water     15.6            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  9.3             8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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