ChemSpider 2D Image | MFCD00158750 | C14H10Cl2N2OS

MFCD00158750

  • Molecular FormulaC14H10Cl2N2OS
  • Average mass325.213 Da
  • Monoisotopic mass323.989075 Da
  • ChemSpider ID612321

More details:

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

1-BENZOYL-3-(2,6-DICHLOROPHENYL)-2-THIOUREA
41542-10-3 [RN]
Benzamide, N-[[(2,6-dichlorophenyl)amino]thioxomethyl]- [ACD/Index Name]
MFCD00158750
N-[(2,6-Dichlorophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
N-[(2,6-Dichlorophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
N-[(2,6-Dichlorphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
N-[[(2,6-Dichlorophenyl)amino]thioxomethyl]benzamide
n-benzoyl-n'-(2,6-dichlorophenyl)thiourea
1-(2,6-Dichlorophenyl)-3-benzoylthiourea
More...

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

BAS 00364712 [DBID]
BRN 2151282 [DBID]
Maybridge1_006938 [DBID]
ZINC00084406 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.87
ACD/KOC (pH 5.5): 2298.53
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 311.45
ACD/KOC (pH 7.4): 2052.00
Polar Surface Area: 73 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 222.5±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-010  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  0.7535
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.572E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -8.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7763
   Biowin2 (Non-Linear Model)     :   0.8237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9809  (months      )
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6495
 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):  7.16E-006 Pa (5.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9139 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.1
      Log Koc:  2.638 

 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 = 2.964 (BCF = 920.1)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.439E+007  hours   (1.433E+006 days)
    Half-Life from Model Lake : 3.752E+008  hours   (1.563E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00298         23.5         1000       
   Water     7.02            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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