ChemSpider 2D Image | n,n'-bis(chlorophenyl)thiourea | C13H10Cl2N2S

n,n'-bis(chlorophenyl)thiourea

  • Molecular FormulaC13H10Cl2N2S
  • Average mass297.203 Da
  • Monoisotopic mass295.994171 Da
  • ChemSpider ID626930

More details:

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

1,3-BIS(2-CHLOROPHENYL)-2-THIOUREA
1,3-Bis(2-chlorophenyl)thiourea [ACD/IUPAC Name]
1,3-Bis-(2-chloro-phenyl)-thiourea
1,3-Bis(2-chlorophényl)thiourée [French] [ACD/IUPAC Name]
1,3-Bis(2-chlorphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1219-68-7 [RN]
MFCD00028378 [MDL number]
n,n'-bis(chlorophenyl)thiourea
Thiourea, N,N'-bis(2-chlorophenyl)- [ACD/Index Name]
bis[(2-chlorophenyl)amino]methane-1-thione
More...

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

NSC243607 [DBID]
ZINC00117692 [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: 392.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.3±30.7 °C
Index of Refraction: 1.750
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 494.09
ACD/KOC (pH 5.5): 2950.05
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.96
ACD/KOC (pH 7.4): 2949.27
Polar Surface Area: 56 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 201.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-007  (Modified Grain method)
    Subcooled liquid VP: 7.31E-006 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):  1.821
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4514
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0750  (months      )
   Biowin4 (Primary Survey Model) :   3.2937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2998
 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):  0.000975 Pa (7.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.00719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9098 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2256
      Log Koc:  3.353 

 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 = 2.767 (BCF = 584.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.823E+004  hours   (1593 days)
    Half-Life from Model Lake : 4.172E+005  hours   (1.739E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0809          10.3         1000       
   Water     9.11            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  9               1.3e+004     0          
     Persistence Time: 2.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement