ChemSpider 2D Image | 2-(2-methoxyanilino)-2-oxoethyl N'-cyano-N-isopropylimidothiocarbamate | C14H18N4O2S

2-(2-methoxyanilino)-2-oxoethyl N'-cyano-N-isopropylimidothiocarbamate

  • Molecular FormulaC14H18N4O2S
  • Average mass306.383 Da
  • Monoisotopic mass306.115051 Da
  • ChemSpider ID574379

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

2-(2-methoxyanilino)-2-oxoethyl N'-cyano-N-isopropylimidothiocarbamate
2-[(2-Methoxyphenyl)amino]-2-oxoethyl N-cyano-N'-isopropylcarbamimidothioate [ACD/IUPAC Name]
2-[(2-Methoxyphenyl)amino]-2-oxoethyl-N-cyan-N'-isopropylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioic acid, N-cyano-N'-(1-methylethyl)-, 2-[(2-methoxyphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-Cyano-N'-isopropylcarbamimidothioate de 2-[(2-méthoxyphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
N-cyano-N'-propan-2-ylcarbamimidothioic acid [2-(2-methoxyanilino)-2-oxoethyl] ester
[2-(2-methoxyanilino)-2-oxoethyl] N-cyano-N'-propan-2-ylcarbamimidothioate
2-((2-methoxyphenyl)amino)-2-oxoethyl N'-cyano-N-isopropylcarbamimidothioate
2-[(2-methoxyphenyl)amino]-2-oxoethyl N'-cyano-N-propan-2-ylcarbamimidothioate
2-{(1E)-2-cyano-1-[(methylethyl)amino]-2-azavinylthio}-N-(2-methoxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/14961038 [DBID]
MLS000078471 [DBID]
SMR000036552 [DBID]
ZINC04652910 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.579
    Molar Refractivity: 85.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.65
    ACD/KOC (pH 5.5): 384.26
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.65
    ACD/KOC (pH 7.4): 384.29
    Polar Surface Area: 112 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 256.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-008 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):  350.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4145.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.317E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9437
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5172 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786.7
      Log Koc:  2.896 

 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 = 0.659 (BCF = 4.563)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+012  hours   (9.531E+010 days)
    Half-Life from Model Lake : 2.495E+013  hours   (1.04E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.69e-007       11.9         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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