ChemSpider 2D Image | Methyl N-(3-chlorophenyl)-N'-cyanocarbamimidothioate | C9H8ClN3S

Methyl N-(3-chlorophenyl)-N'-cyanocarbamimidothioate

  • Molecular FormulaC9H8ClN3S
  • Average mass225.698 Da
  • Monoisotopic mass225.012741 Da
  • ChemSpider ID14626887

More details:






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

Carbamimidothioic acid, N-(3-chlorophenyl)-N'-cyano-, methyl ester [ACD/Index Name]
Methyl N-(3-chlorophenyl)-N'-cyanocarbamimidothioate [ACD/IUPAC Name]
Methyl-N-(3-chlorphenyl)-N'-cyancarbamimidothioat [German] [ACD/IUPAC Name]
N-(3-Chlorophényl)-N'-cyanocarbamimidothioate de méthyle [French] [ACD/IUPAC Name]
1-(3-chlorophenyl)-3-cyano-2-methyl-isothiourea
72500-48-2 [RN]
methyl N'-(3-chlorophenyl)-N-cyanocarbamimidothioate
methyl N-(3-chlorophenyl)-N'-cyanoimidothiocarbamate
MFCD23915270
MFCD27986220 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 334.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.3±28.4 °C
Index of Refraction: 1.610
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.46
ACD/KOC (pH 5.5): 1016.08
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.46
ACD/KOC (pH 7.4): 1016.08
Polar Surface Area: 73 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 178.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 9.97E-005 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):  32.14
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2239
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0775
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3053
 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):  0.0133 Pa (9.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.00203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7690 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.8
      Log Koc:  2.593 

 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 = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.211E+004  hours   (3838 days)
    Half-Life from Model Lake : 1.005E+006  hours   (4.187E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0576          7.83         1000       
   Water     12.8            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.947           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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