ChemSpider 2D Image | 1-(2-Biphenylyl)-3-cyclohexylthiourea | C19H22N2S

1-(2-Biphenylyl)-3-cyclohexylthiourea

  • Molecular FormulaC19H22N2S
  • Average mass310.456 Da
  • Monoisotopic mass310.150360 Da
  • ChemSpider ID664733

More details:

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

1-(2-Biphenylyl)-3-cyclohexylthioharnstoff [German] [ACD/IUPAC Name]
1-(2-Biphenylyl)-3-cyclohexylthiourea [ACD/IUPAC Name]
1-(2-Biphénylyl)-3-cyclohexylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[1,1'-biphenyl]-2-yl-N'-cyclohexyl- [ACD/Index Name]
1-biphenyl-2-yl-3-cyclohexylthiourea
1-Biphenyl-2-yl-3-cyclohexyl-thiourea
1-cyclohexyl-3-(2-phenylphenyl)thiourea
297160-17-9 [RN]
N-2-biphenylyl-N'-cyclohexylthiourea

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

ZINC00227873 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.4±26.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 96.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1396.62
    ACD/KOC (pH 5.5): 6206.47
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1396.57
    ACD/KOC (pH 7.4): 6206.26
    Polar Surface Area: 56 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 266.6±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  2.402
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9380
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9331
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2231 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4796
      Log Koc:  3.681 

 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 = 3.497 (BCF = 3144)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.864E+004  hours   (1610 days)
    Half-Life from Model Lake : 4.217E+005  hours   (1.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0422          1.96         1000       
   Water     7.38            900          1000       
   Soil      49.8            1.8e+003     1000       
   Sediment  42.8            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement