ChemSpider 2D Image | Methyl N'-(2,6-dichlorophenyl)carbamimidothioate | C8H8Cl2N2S

Methyl N'-(2,6-dichlorophenyl)carbamimidothioate

  • Molecular FormulaC8H8Cl2N2S
  • Average mass235.133 Da
  • Monoisotopic mass233.978531 Da
  • ChemSpider ID525525

More details:

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

Carbamimidothioic acid, N'-(2,6-dichlorophenyl)-, methyl ester [ACD/Index Name]
Methyl N'-(2,6-dichlorophenyl)carbamimidothioate [ACD/IUPAC Name]
Methyl-N'-(2,6-dichlorphenyl)carbamimidothioat [German] [ACD/IUPAC Name]
N'-(2,6-Dichlorophényl)carbamimidothioate de méthyle [French] [ACD/IUPAC Name]
27806-81-1 [RN]
CARBAMIMIDOTHIOIC ACID,(2,6-DICHLOROPHENYL)-, METHYL ESTER (9CI)
Isothiourea, 1-(2,6-dichlorophenyl)-2-methyl-
methyl N'-(2,6-dichlorophenyl)imidothiocarbamate
Methyl N-(2,6-dichlorophenyl)imidothiocarbamate
MFCD30831163

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

Maybridge4_002889 [DBID]
ZINC04381776 [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: 382.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.4±30.7 °C
Index of Refraction: 1.622
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 146.30
ACD/KOC (pH 5.5): 1211.44
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.20
ACD/KOC (pH 7.4): 1293.43
Polar Surface Area: 64 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 166.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000561 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):  385.2
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8045.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2708
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0500
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3343
 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):  0.0748 Pa (0.000561 mm Hg)
  Log Koa (Koawin est  ): 10.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8193 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5859
      Log Koc:  3.768 

 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 = 1.895 (BCF = 78.48)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+006  hours   (5.089E+004 days)
    Half-Life from Model Lake : 1.333E+007  hours   (5.552E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00542         10.3         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.635           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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