ChemSpider 2D Image | MFCD00029409 | C17H26N2O

MFCD00029409

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID746220

More details:






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

1-Cyclohexyl-3-(2,6-diethylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(2,6-diethylphenyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(2,6-diéthylphényl)urée [French] [ACD/IUPAC Name]
MFCD00029409
N-cyclohexyl-N'-(2,6-diethylphenyl)urea|1-CYCLOHEXYL-3-(2,6-DIETHYLPHENYL)UREA
Urea, N-cyclohexyl-N'-(2,6-diethylphenyl)- [ACD/Index Name]
1-Cyclohexyl-3-(2,6-diethyl-phenyl)-urea
200058-56-6 [RN]
N-(2,6-diethylphenyl)(cyclohexylamino)carboxamide
N-cyclohexyl-N'-(2,6-diethylphenyl)urea

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

MLS000686576 [DBID]
SMR000268235 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 385.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 122.5±28.0 °C
Index of Refraction: 1.542
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 686.46
ACD/KOC (pH 5.5): 3732.94
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 686.46
ACD/KOC (pH 7.4): 3732.92
Polar Surface Area: 41 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 263.7±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-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):  0.3339
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93199 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 :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.5662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0791
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4135
 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  ): 12.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6184 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 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    :  1912
      Log Koc:  3.282 

 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 = 3.549 (BCF = 3544)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.639E+005  hours   (2.349E+004 days)
    Half-Life from Model Lake : 6.152E+006  hours   (2.563E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00939         3            1000       
   Water     5.57            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  37              8.1e+003     0          
     Persistence Time: 2.62e+003 hr




                    

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