ChemSpider 2D Image | MFCD01350207 | C17H26N2O

MFCD01350207

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID1385875

More details:






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

1-(4-Butylphenyl)-3-cyclohexylharnstoff [German] [ACD/IUPAC Name]
1-(4-Butylphenyl)-3-cyclohexylurea [ACD/IUPAC Name]
1-(4-Butylphényl)-3-cyclohexylurée [French] [ACD/IUPAC Name]
303092-24-2 [RN]
MFCD01350207
N-(4-butylphenyl)-N'-cyclohexylurea
Urea, N-(4-butylphenyl)-N'-cyclohexyl- [ACD/Index Name]
1-(4-Butyl-phenyl)-3-cyclohexyl-urea
3-(4-butylphenyl)-1-cyclohexylurea
AC1LWLF1
More...

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

AK-968/40304105 [DBID]
ZINC01674049 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 390.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 125.0±23.3 °C
Index of Refraction: 1.541
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1945.56
ACD/KOC (pH 5.5): 7868.55
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1945.54
ACD/KOC (pH 7.4): 7868.50
Polar Surface Area: 41 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 264.2±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-006 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):  0.3729
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9073 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 :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7800
   Biowin2 (Non-Linear Model)     :   0.8224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0833
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5734
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9477 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1995
      Log Koc:  3.300 

 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 = 3.506 (BCF = 3208)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.663E+005  hours   (1.943E+004 days)
    Half-Life from Model Lake : 5.087E+006  hours   (2.12E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0295          3.38         1000       
   Water     10.1            360          1000       
   Soil      60.4            720          1000       
   Sediment  29.5            3.24e+003    0          
     Persistence Time: 992 hr




                    

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