ChemSpider 2D Image | 1-Cyclohexyl-3-[2-(tetrahydro-2-furanylmethoxy)phenyl]urea | C18H26N2O3

1-Cyclohexyl-3-[2-(tetrahydro-2-furanylmethoxy)phenyl]urea

  • Molecular FormulaC18H26N2O3
  • Average mass318.411 Da
  • Monoisotopic mass318.194336 Da
  • ChemSpider ID20693331

More details:

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

1-Cyclohexyl-3-[2-(tetrahydro-2-furanylmethoxy)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(tetrahydro-2-furanylmethoxy)phenyl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(tétrahydro-2-furanylméthoxy)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[2-[(tetrahydro-2-furanyl)methoxy]phenyl]- [ACD/Index Name]
(cyclohexylamino)-N-[2-(oxolan-2-ylmethoxy)phenyl]carboxamide
1-cyclohexyl-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
1-cyclohexyl-3-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea
1-Cyclohexyl-3-[2-(tetrahydro-furan-2-ylmethoxy)-phenyl]-urea
1-CYCLOHEXYL-3-{2-[(OXOLAN-2-YL)METHOXY]PHENYL}UREA
925076-85-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 461.5±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.9±27.6 °C
    Index of Refraction: 1.563
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.81
    ACD/KOC (pH 5.5): 904.97
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.81
    ACD/KOC (pH 7.4): 904.97
    Polar Surface Area: 60 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 274.4±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  3.362
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.054E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3805
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2265
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4801
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 15.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  910 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4272 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.6
      Log Koc:  2.208 

 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 = 2.414 (BCF = 259.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+010  hours   (6.021E+008 days)
    Half-Life from Model Lake : 1.576E+011  hours   (6.568E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.42e-006       3.08         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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