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ChemSpider 2D Image | Methyl 3-(carbamothioylamino)benzoate | C9H10N2O2S

Methyl 3-(carbamothioylamino)benzoate

  • Molecular FormulaC9H10N2O2S
  • Average mass210.253 Da
  • Monoisotopic mass210.046295 Da
  • ChemSpider ID634238

More details:

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

192948-00-8 [RN]
3-(Carbamothioylamino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(aminothioxomethyl)amino]-, methyl ester [ACD/Index Name]
Methyl 3-(carbamothioylamino)benzoate [ACD/IUPAC Name]
Methyl-3-(carbamothioylamino)benzoat [German] [ACD/IUPAC Name]
3-[(AMINOTHIOXOMETHYL)AMINO]-BENZOIC ACID METHYL ESTER
3-[(Aminothioxomethyl)amino]benzoicacidmethylester
3-Methyl 3-((aminothioxomethyl)amino)benzoate
6028-35-9 [RN]
BENZOIC ACID 3-[(AMINOTHIOXOMETHYL)AMINO]-,METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
TimTec1_002421 [DBID]
ZINC00134306 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 346.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.6±28.4 °C
    Index of Refraction: 1.676
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 3.01
    ACD/KOC (pH 5.5): 76.63
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 3.01
    ACD/KOC (pH 7.4): 76.63
    Polar Surface Area: 96 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 155.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  8.396e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.786E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -7.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0318
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5903
   Biowin6 (MITI Non-Linear Model):   0.5715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0212
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 8.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  6.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.00525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6526 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.371E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.344  years  
  Kb Half-Life at pH 7:      23.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+006  hours   (6.305E+004 days)
    Half-Life from Model Lake : 1.651E+007  hours   (6.879E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0127          8.37         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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