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ChemSpider 2D Image | 1-(4-sec-Butylphenyl)-3-(4-chlorophenyl)thiourea | C17H19ClN2S

1-(4-sec-Butylphenyl)-3-(4-chlorophenyl)thiourea

  • Molecular FormulaC17H19ClN2S
  • Average mass318.864 Da
  • Monoisotopic mass318.095734 Da
  • ChemSpider ID4146507

More details:

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

1-(4-sec-Butylphenyl)-3-(4-chlorophenyl)thiourea [ACD/IUPAC Name]
1-(4-sec-Butylphényl)-3-(4-chlorophényl)thiourée [French] [ACD/IUPAC Name]
1-(4-sec-Butylphenyl)-3-(4-chlorphenyl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(4-chlorophenyl)-N'-[4-(1-methylpropyl)phenyl]- [ACD/Index Name]
1-(4-CHLOROPHENYL)-3-[4-(SEC-BUTYL)PHENYL]THIOUREA
3-[4-(BUTAN-2-YL)PHENYL]-1-(4-CHLOROPHENYL)THIOUREA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.1±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3346.27
ACD/KOC (pH 5.5): 11600.46
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3345.44
ACD/KOC (pH 7.4): 11597.55
Polar Surface Area: 56 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 256.3±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.1049
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.4338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1589  (months      )
   Biowin4 (Primary Survey Model) :   3.3592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0025
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1120
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 11.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.0422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6579 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+004
      Log Koc:  4.106 

 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 = 3.770 (BCF = 5887)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+004  hours   (473.6 days)
    Half-Life from Model Lake : 1.241E+005  hours   (5173 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0414          3.79         1000       
   Water     3.62            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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