ChemSpider 2D Image | 1-(2-Cyclohexyl-2-phenylethyl)-3-(9H-xanthen-9-yl)urea | C28H30N2O2

1-(2-Cyclohexyl-2-phenylethyl)-3-(9H-xanthen-9-yl)urea

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID4463019

More details:

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

1-(2-Cyclohexyl-2-phenylethyl)-3-(9H-xanthen-9-yl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Cyclohexyl-2-phenylethyl)-3-(9H-xanthen-9-yl)urea [ACD/IUPAC Name]
1-(2-Cyclohexyl-2-phényléthyl)-3-(9H-xanthén-9-yl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-cyclohexyl-2-phenylethyl)-N'-9H-xanthen-9-yl- [ACD/Index Name]
[(2-cyclohexyl-2-phenylethyl)amino]-N-xanthen-9-ylcarboxamide
899372-08-8 [RN]
MFCD07021838
N-(2-cyclohexyl-2-phenylethyl)-N'-9H-xanthen-9-ylurea

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

A3992/0170090 [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: 624.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.6±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 127.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.25
    ACD/BCF (pH 5.5): 32970.50
    ACD/KOC (pH 5.5): 59656.55
    ACD/LogD (pH 7.4): 6.25
    ACD/BCF (pH 7.4): 32969.02
    ACD/KOC (pH 7.4): 59653.86
    Polar Surface Area: 50 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 353.8±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-010 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):  2.928e-005
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026555 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 :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.8286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1456  (months      )
   Biowin4 (Primary Survey Model) :   3.2458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5912
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 18.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  1.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7426 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.08E+007
      Log Koc:  7.850 

 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 = 3.581 (BCF = 3812)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.113E+009  hours   (1.714E+008 days)
    Half-Life from Model Lake : 4.487E+010  hours   (1.87E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00379         5.74         1000       
   Water     1.18            1.44e+003    1000       
   Soil      41.3            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

    Click to predict properties on the Chemicalize site


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