ChemSpider 2D Image | 3,4-Dichlorophenylthiourae | C7H6Cl2N2S

3,4-Dichlorophenylthiourae

  • Molecular FormulaC7H6Cl2N2S
  • Average mass221.107 Da
  • Monoisotopic mass219.962875 Da
  • ChemSpider ID619841

More details:

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

1-(3,4-Dichlorophenyl)thiourea [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)thiourée [French] [ACD/IUPAC Name]
1-(3,4-Dichlorphenyl)thioharnstoff [German] [ACD/IUPAC Name]
19250-09-0 [RN]
3,4-Dichlorophenylthiourae
3,4-dichlorophenylthiourea
MFCD00004935 [MDL number]
N-(3,4-dichlorophenyl)thiourea
Thiourea, N-(3,4-dichlorophenyl)- [ACD/Index Name]
"3,4-DICHLOROPHENYLTHIOUREA"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

197270_ALDRICH [DBID]
Maybridge1_007486 [DBID]
ZINC00101914 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 327.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.0±30.7 °C
Index of Refraction: 1.730
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.07
ACD/KOC (pH 5.5): 531.42
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.06
ACD/KOC (pH 7.4): 531.35
Polar Surface Area: 70 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000482 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):  4221
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4876
   Biowin2 (Non-Linear Model)     :   0.1868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2431  (months      )
   Biowin4 (Primary Survey Model) :   3.4035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2180
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8226
 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):  0.0643 Pa (0.000482 mm Hg)
  Log Koa (Koawin est  ): 7.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-005 
       Octanol/air (Koa) model:  2.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00372 
       Octanol/air (Koa) model:  0.00174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7615 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.45
      Log Koc:  1.720 

 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 = 1.025 (BCF = 10.6)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+004  hours   (759 days)
    Half-Life from Model Lake : 1.988E+005  hours   (8285 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.158           8.63         1000       
   Water     21.8            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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