ChemSpider 2D Image | 1-Bicyclo[2.2.1]hept-2-yl-3-cyclopentylthiourea | C13H22N2S

1-Bicyclo[2.2.1]hept-2-yl-3-cyclopentylthiourea

  • Molecular FormulaC13H22N2S
  • Average mass238.392 Da
  • Monoisotopic mass238.150375 Da
  • ChemSpider ID11702909

More details:

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

1-Bicyclo[2.2.1]hept-2-yl-3-cyclopentylthioharnstoff [German] [ACD/IUPAC Name]
1-Bicyclo[2.2.1]hept-2-yl-3-cyclopentylthiourea [ACD/IUPAC Name]
1-Bicyclo[2.2.1]hept-2-yl-3-cyclopentylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-bicyclo[2.2.1]hept-2-yl-N'-cyclopentyl- [ACD/Index Name]
1-{bicyclo[2.2.1]heptan-2-yl}-3-cyclopentylthiourea

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

Density: 1.1±0.1 g/cm3
Boiling Point: 344.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.2±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.59
ACD/KOC (pH 5.5): 1452.31
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.59
ACD/KOC (pH 7.4): 1452.34
Polar Surface Area: 56 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 210.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  254.7
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.695E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8442
   Biowin2 (Non-Linear Model)     :   0.9101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3371
   Biowin6 (MITI Non-Linear Model):   0.1095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5341
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 7.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  1.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.00157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.8052 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.6
      Log Koc:  2.032 

 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 = 2.041 (BCF = 109.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        816  hours   (34 days)
    Half-Life from Model Lake :       9031  hours   (376.3 days)

 Removal In Wastewater Treatment:
    Total removal:              14.52  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0671          1.5          1000       
   Water     17.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.5             8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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