ChemSpider 2D Image | S-{2-[(4-Methoxyphenyl)amino]-2-oxoethyl} carbamothioate | C10H12N2O3S

S-{2-[(4-Methoxyphenyl)amino]-2-oxoethyl} carbamothioate

  • Molecular FormulaC10H12N2O3S
  • Average mass240.279 Da
  • Monoisotopic mass240.056870 Da
  • ChemSpider ID195244

More details:

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

Carbamothioate de S-{2-[(4-méthoxyphényl)amino]-2-oxoéthyle} [French] [ACD/IUPAC Name]
Carbamothioic acid, S-[2-[(4-methoxyphenyl)amino]-2-oxoethyl] ester [ACD/Index Name]
S-{2-[(4-Methoxyphenyl)amino]-2-oxoethyl} carbamothioate [ACD/IUPAC Name]
S-{2-[(4-Methoxyphenyl)amino]-2-oxoethyl}carbamothioat [German] [ACD/IUPAC Name]
2-(CARBAMOYLSULFANYL)-N-(4-METHOXYPHENYL)ACETAMIDE
5429-06-1 [RN]
MFCD01190077
S-(2-((4-Methoxyphenyl)amino)-2-oxoethyl) carbamothioate
S-{2-[(4-methoxyphenyl)amino]-2-oxoethyl} thiocarbamate
Thiocarbamic acid S-[(4-methoxy-phenylcarbamoyl)-methyl] ester

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

BIM-0009797.P001 [DBID]
CBMicro_009833 [DBID]
NSC13350 [DBID]
ZINC00441248 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.62
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.63
Polar Surface Area: 107 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 177.8±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  827.9
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -9.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0548
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3584
   Biowin6 (MITI Non-Linear Model):   0.2986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0109
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 9.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.00168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8508 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.03
      Log Koc:  1.415 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+008  hours   (6.22E+006 days)
    Half-Life from Model Lake : 1.628E+009  hours   (6.785E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000893        9.56         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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