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ChemSpider 2D Image | 1-(2,3-Dichlorophenyl)-3-(2,6-diethylphenyl)thiourea | C17H18Cl2N2S

1-(2,3-Dichlorophenyl)-3-(2,6-diethylphenyl)thiourea

  • Molecular FormulaC17H18Cl2N2S
  • Average mass353.309 Da
  • Monoisotopic mass352.056763 Da
  • ChemSpider ID2104781

More details:

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

1-(2,3-Dichlorophenyl)-3-(2,6-diethylphenyl)thiourea [ACD/IUPAC Name]
1-(2,3-Dichlorophényl)-3-(2,6-diéthylphényl)thiourée [French] [ACD/IUPAC Name]
1-(2,3-Dichlorphenyl)-3-(2,6-diethylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
N-(2,3-dichlorophenyl)-N'-(2,6-diethylphenyl)thiourea
Thiourea, N-(2,3-dichlorophenyl)-N'-(2,6-diethylphenyl)- [ACD/Index Name]

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

ZINC01041701 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.2±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14311.59
ACD/KOC (pH 5.5): 32826.70
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14293.94
ACD/KOC (pH 7.4): 32786.21
Polar Surface Area: 56 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 267.3±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.29E-007 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):  0.01423
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3215e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -5.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.1003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   3.0757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2613
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5116
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 12.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2811 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 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 = 4.366 (BCF = 2.323e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+004  hours   (810.2 days)
    Half-Life from Model Lake : 2.123E+005  hours   (8845 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.0296          3.46         1000       
   Water     1.81            1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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