ChemSpider 2D Image | 1-Cycloheptyl-3-cyclopentylthiourea | C13H24N2S

1-Cycloheptyl-3-cyclopentylthiourea

  • Molecular FormulaC13H24N2S
  • Average mass240.408 Da
  • Monoisotopic mass240.166016 Da
  • ChemSpider ID1637514

More details:

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

1-Cycloheptyl-3-cyclopentylthioharnstoff [German] [ACD/IUPAC Name]
1-Cycloheptyl-3-cyclopentylthiourea [ACD/IUPAC Name]
1-Cycloheptyl-3-cyclopentylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-cycloheptyl-N'-cyclopentyl- [ACD/Index Name]
1-Cycloheptyl-3-cyclopentyl-thiourea
664970-22-3 [RN]
AC1M3NDM
AGN-PC-0KD6ZW
CHEMBL1318959
HMS2611E07
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41694765 [DBID]
ZINC02836882 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 345.3±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: 162.6±23.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 72.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.23
    ACD/KOC (pH 5.5): 2153.10
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.24
    ACD/KOC (pH 7.4): 2153.14
    Polar Surface Area: 56 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 45.4±5.0 dyne/cm
    Molar Volume: 227.6±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) =  4.16
    Log Kow (Exper. database match) =  3.69
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  192.1
       log Kow used: 3.69 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (exp database)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8432
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.1943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8530
 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):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 7.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.000933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8607 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.1
      Log Koc:  2.050 

 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 = 2.141 (BCF = 138.5)
       log Kow used: 3.69 (expkow database)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      361.8  hours   (15.08 days)
    Half-Life from Model Lake :       4077  hours   (169.9 days)

 Removal In Wastewater Treatment:
    Total removal:              18.23  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.89  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0632          1.4          1000       
   Water     17.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2               8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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