ChemSpider 2D Image | (E)-buthiobate | C21H28N2S2

(E)-buthiobate

  • Molecular FormulaC21H28N2S2
  • Average mass372.590 Da
  • Monoisotopic mass372.169403 Da
  • ChemSpider ID36552

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-buthiobate
1279ZLY2IL
257-128-7 [EINECS]
3-Pyridinylcarbonimidodithioic Acid Butyl [4-(1,1-Dimethylethyl)phenyl]methyl Ester
3-Pyridinylcarbonodithioimidate de butyle et de 4-(2-méthyl-2-propanyl)benzyle [French] [ACD/IUPAC Name]
51308-54-4 [RN]
buthiobate [ISO]
Butiobate
Butyl 4-(2-methyl-2-propanyl)benzyl 3-pyridinylcarbonodithioimidate [ACD/IUPAC Name]
Butyl 4-tert-butylbenzyl pyridin-3-ylcarbonodithioimidate
More...

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

S 1358 [DBID]
BRN 0496463 [DBID]
S-1358 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 257.5±30.7 °C
Index of Refraction: 1.568
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 98026.07
ACD/KOC (pH 5.5): 127710.59
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 104631.02
ACD/KOC (pH 7.4): 136315.67
Polar Surface Area: 76 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 353.9±7.0 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) =  6.85
    Log Kow (Exper. database match) =  7.00
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-007  (Modified Grain method)
    MP  (exp database):  31-33 deg C
    Subcooled liquid VP: 2.67E-007 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):  0.004751
       log Kow used: 7.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49312 mg/L
    Wat Sol (Exper. database match) =  1.00
       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 :   8.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (exp database)
  Log Kaw used:  -8.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2478  (months      )
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2023
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1859
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0953 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.98E+006
      Log Koc:  6.297 

 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 = 4.690 (BCF = 4.898e+004)
       log Kow used: 7.00 (expkow database)

 Volatilization from Water:
    Henry LC:  8.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+007  hours   (5.315E+005 days)
    Half-Life from Model Lake : 1.392E+008  hours   (5.798E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00022         8.82         1000       
   Water     1.29            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 6.1e+003 hr

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