Found 32 results

Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}S_{2}'
ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-(2-thienylmethyl)thiourea | C12H10Cl2N2S2

1-(3,4-Dichlorophenyl)-3-(2-thienylmethyl)thiourea

  • Molecular FormulaC12H10Cl2N2S2
  • Average mass317.257 Da
  • Monoisotopic mass315.966248 Da
  • ChemSpider ID697583

More details:

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

1-(3,4-Dichlorophenyl)-3-(2-thienylmethyl)thiourea [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-3-(2-thiénylméthyl)thiourée [French] [ACD/IUPAC Name]
1-(3,4-dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
1-(3,4-dichlorophenyl)-3-[(thiophen-2-yl)methyl]thiourea
1-(3,4-Dichlorphenyl)-3-(2-thienylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(3,4-dichlorophenyl)-N'-(2-thienylmethyl)- [ACD/Index Name]
1-(3,4-Dichloro-phenyl)-3-thiophen-2-ylmethyl-thiourea
100123-93-1 [RN]
N-(3,4-dichlorophenyl)-N'-(2-thienylmethyl)thiourea

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

ZINC00302471 [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: 431.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.5±31.5 °C
    Index of Refraction: 1.718
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1485.39
    ACD/KOC (pH 5.5): 6486.34
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1484.72
    ACD/KOC (pH 7.4): 6483.43
    Polar Surface Area: 84 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 213.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  23.96
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -6.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4418
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.2648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0991
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1163
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.0221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1283 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1661
      Log Koc:  3.220 

 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 = 2.561 (BCF = 363.6)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.262E+005  hours   (9426 days)
    Half-Life from Model Lake : 2.468E+006  hours   (1.028E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0199          2.46         1000       
   Water     9.57            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  5.01            1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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