ChemSpider 2D Image | S-Isobutyl ethyl(2-{[(isobutylsulfanyl)carbonyl]amino}ethyl)carbamothioate | C14H28N2O2S2

S-Isobutyl ethyl(2-{[(isobutylsulfanyl)carbonyl]amino}ethyl)carbamothioate

  • Molecular FormulaC14H28N2O2S2
  • Average mass320.514 Da
  • Monoisotopic mass320.159210 Da
  • ChemSpider ID36486

More details:

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

Éthyl(2-{[(isobutylsulfanyl)carbonyl]amino}éthyl)carbamothioate de S-isobutyle [French] [ACD/IUPAC Name]
S-Isobutyl ethyl(2-{[(isobutylsulfanyl)carbonyl]amino}ethyl)carbamothioate [ACD/IUPAC Name]
S-Isobutyl-ethyl(2-{[(isobutylsulfanyl)carbonyl]amino}ethyl)carbamothioat [German] [ACD/IUPAC Name]
51122-73-7 [RN]
CARBAMOTHIOIC ACID, ETHYL(2-((((2-METHYLPROPYL)THIO)CARBONYL)AMINO)ETHYL)-, S-(2
Carbamothioic acid, ethyl(2-((((2-methylpropyl)thio)carbonyl)amino)ethyl)-, S-(2-methylpropyl) ester
N-Ethyl-1,2-bis(isobutylthiolcarbamoyl)ethane
N-ETHYL-N-[2-({[(2-METHYLPROPYL)SULFANYL]CARBONYL}AMINO)ETHYL][(2-METHYLPROPYL)SULFANYL]FORMAMIDE

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

BRN 2280359 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.516
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.96
ACD/KOC (pH 5.5): 2910.93
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.95
ACD/KOC (pH 7.4): 2910.89
Polar Surface Area: 100 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 298.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  4.669
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7540
   Biowin2 (Non-Linear Model)     :   0.6169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1805
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2365
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 9.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.00181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0788 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1511
      Log Koc:  3.179 

 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 = 2.275 (BCF = 188.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.368E+004  hours   (1820 days)
    Half-Life from Model Lake : 4.766E+005  hours   (1.986E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.141           4.93         1000       
   Water     15.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.63            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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