ChemSpider 2D Image | 1-Cyclopentyl-3-phenylthiourea | C12H16N2S

1-Cyclopentyl-3-phenylthiourea

  • Molecular FormulaC12H16N2S
  • Average mass220.334 Da
  • Monoisotopic mass220.103424 Da
  • ChemSpider ID639692

More details:

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

1-Cyclopentyl-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-Cyclopentyl-3-phenylthiourea [ACD/IUPAC Name]
1-Cyclopentyl-3-phénylthiourée [French] [ACD/IUPAC Name]
39964-24-4 [RN]
MFCD00033019 [MDL number]
N-cyclopentyl-N'-phenylthiourea|1-CYCLOPENTYL-3-PHENYL-2-THIOUREA
Thiourea, N-cyclopentyl-N'-phenyl- [ACD/Index Name]
(cyclopentylamino)(phenylamino)methane-1-thione
[39964-24-4] [RN]
1-CYCLOPENTYL-3-PHENYL-2-THIOUREA
More...

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

BIM-0024257.P001 [DBID]
CBMicro_024080 [DBID]
MixCom6_001104 [DBID]
ZINC00098565 [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: 329.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 152.9±23.2 °C
    Index of Refraction: 1.617
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.53
    ACD/KOC (pH 5.5): 373.44
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.53
    ACD/KOC (pH 7.4): 373.44
    Polar Surface Area: 56 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 191.3±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000195 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):  651
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9809
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.1777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4314
 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):  0.026 Pa (0.000195 mm Hg)
  Log Koa (Koawin est  ): 8.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  3.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00415 
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7446 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.43
      Log Koc:  1.829 

 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 = 1.761 (BCF = 57.68)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3319  hours   (138.3 days)
    Half-Life from Model Lake : 3.633E+004  hours   (1514 days)

 Removal In Wastewater Treatment:
    Total removal:               7.81  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0882          2.03         1000       
   Water     18.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.669           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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