ChemSpider 2D Image | brassitin | C11H12N2OS

brassitin

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID8211978

More details:

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

(1H-Indol-3-ylméthyl)carbamothioate de S-méthyle [French] [ACD/IUPAC Name]
113866-42-5 [RN]
brassitin
Carbamothioic acid, N-(1H-indol-3-ylmethyl)-, S-methyl ester [ACD/Index Name]
S-Methyl (1H-indol-3-ylmethyl)carbamothioate [ACD/IUPAC Name]
S-Methyl-(1H-indol-3-ylmethyl)carbamothioat [German] [ACD/IUPAC Name]
CARBAMOTHIOIC ACID,N-(1H-INDOL-3-YLMETHYL)-, S-METHYL ESTER
N-(1H-indol-3-ylmethyl)(methylsulfanyl)formamide
N-(1H-indol-3-ylmethyl)methylsulfanylformamide
S-Methyl 1H-indole-3-ylmethylcarbamothioate, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.09
ACD/KOC (pH 5.5): 287.33
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.09
ACD/KOC (pH 7.4): 287.32
Polar Surface Area: 70 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 171.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  529.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  609.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.7089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2870 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2294
      Log Koc:  3.361 

 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 = 0.933 (BCF = 8.574)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.845E+007  hours   (1.602E+006 days)
    Half-Life from Model Lake : 4.195E+008  hours   (1.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000385        1.19         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.0942          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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