ChemSpider 2D Image | Methyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate | C9H8ClN3S

Methyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate

  • Molecular FormulaC9H8ClN3S
  • Average mass225.698 Da
  • Monoisotopic mass225.012741 Da
  • ChemSpider ID4209614

More details:

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

Carbamimidothioic acid, N'-(4-chlorophenyl)-N-cyano-, methyl ester [ACD/Index Name]
Methyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate [ACD/IUPAC Name]
Methyl-N'-(4-chlorphenyl)-N-cyancarbamimidothioat [German] [ACD/IUPAC Name]
N'-(4-Chlorophényl)-N-cyanocarbamimidothioate de méthyle [French] [ACD/IUPAC Name]
(2Z)-3-[(4-chlorophenyl)amino]-3-methylthio-2-azaprop-2-enenitrile
(Z)-N-(4-CHLOROPHENYL)-N`-CYANO(METHYLSULFANYL)METHANIMIDAMIDE
1013652-89-5 [RN]
63479-80-1 [RN]
AC1NMSKF
AC1Q4GTM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-768/09129011 [DBID]
TimTec1_000611 [DBID]
ZINC04114046 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 163.0±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: 3.32
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.49
ACD/KOC (pH 5.5): 640.47
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.49
ACD/KOC (pH 7.4): 640.47
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) =  3.02

 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):  85.1
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56203 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]:  5.339E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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  ): 9.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.05 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2655 E-12 cm3/molecule-sec
      Half-Life =     2.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.091 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    :  2345
      Log Koc:  3.370 

 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 = 1.623 (BCF = 41.98)
       log Kow used: 3.02 (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:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0694          60.2         1000       
   Water     13.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.311           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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