ChemSpider 2D Image | 1-Cyclopentyl-3-(2,4-dichlorophenyl)thiourea | C12H14Cl2N2S

1-Cyclopentyl-3-(2,4-dichlorophenyl)thiourea

  • Molecular FormulaC12H14Cl2N2S
  • Average mass289.224 Da
  • Monoisotopic mass288.025482 Da
  • ChemSpider ID768894

More details:

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

1-Cyclopentyl-3-(2,4-dichlorophenyl)thiourea [ACD/IUPAC Name]
1-Cyclopentyl-3-(2,4-dichlorophényl)thiourée [French] [ACD/IUPAC Name]
1-Cyclopentyl-3-(2,4-dichlorphenyl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-cyclopentyl-N'-(2,4-dichlorophenyl)- [ACD/Index Name]
1-Cyclopentyl-3-(2,4-dichloro-phenyl)-thiourea
3-cyclopentyl-1-(2,4-dichlorophenyl)thiourea
405067-82-5 [RN]
N-cyclopentyl-N'-(2,4-dichlorophenyl)thiourea

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

BIM-0015676.P001 [DBID]
CBMicro_015582 [DBID]
ZINC00450764 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 377.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.0±30.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 76.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 866.00
    ACD/KOC (pH 5.5): 4408.35
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 865.85
    ACD/KOC (pH 7.4): 4407.57
    Polar Surface Area: 56 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 58.5±5.0 dyne/cm
    Molar Volume: 213.3±5.0 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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-005 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):  21.35
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4552
   Biowin2 (Non-Linear Model)     :   0.0803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0926  (months      )
   Biowin4 (Primary Survey Model) :   3.3052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1067
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2632
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.0934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7231 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.6
      Log Koc:  2.257 

 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 = 2.754 (BCF = 566.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6916  hours   (288.2 days)
    Half-Life from Model Lake : 7.559E+004  hours   (3150 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0663          2.93         1000       
   Water     11.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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