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Search term: MF = 'C_{18}H_{20}N_{2}OS'
ChemSpider 2D Image | 1-Cyclopentyl-3-(4-phenoxyphenyl)thiourea | C18H20N2OS

1-Cyclopentyl-3-(4-phenoxyphenyl)thiourea

  • Molecular FormulaC18H20N2OS
  • Average mass312.429 Da
  • Monoisotopic mass312.129639 Da
  • ChemSpider ID780117

More details:

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

1-Cyclopentyl-3-(4-phenoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Cyclopentyl-3-(4-phenoxyphenyl)thiourea [ACD/IUPAC Name]
1-Cyclopentyl-3-(4-phénoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-cyclopentyl-N'-(4-phenoxyphenyl)- [ACD/Index Name]
1-Cyclopentyl-3-(4-phenoxy-phenyl)-thiourea
485341-92-2 [RN]
N-cyclopentyl-N'-(4-phenoxyphenyl)thiourea

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

MLS000579329 [DBID]
SMR000198611 [DBID]
ZINC00468212 [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: 435.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±29.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 93.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.50
    ACD/KOC (pH 5.5): 1886.17
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 264.50
    ACD/KOC (pH 7.4): 1886.13
    Polar Surface Area: 65 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 256.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  3.457
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -6.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0690
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2698
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6351
 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):  0.000122 Pa (9.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6650 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1047
      Log Koc:  3.020 

 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 = 3.344 (BCF = 2210)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+005  hours   (7525 days)
    Half-Life from Model Lake :  1.97E+006  hours   (8.21E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0297          1.95         1000       
   Water     8.22            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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