ChemSpider 2D Image | MFCD00087834 | C17H20N2O

MFCD00087834

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID725745

More details:






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

109246-29-9 [RN]
1-Cyclohexyl-3-(1-naphthyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(1-naphthyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(1-naphtyl)urée [French] [ACD/IUPAC Name]
MFCD00087834
N-cyclohexyl-N'-(1-naphthyl)urea|1-CYCLOHEXYL-3-(1-NAPHTHYL)UREA
Urea, N-cyclohexyl-N'-1-naphthalenyl- [ACD/Index Name]
(cyclohexylamino)-N-naphthylcarboxamide
1-Cyclohexyl-3-(naphthalen-1-yl)urea
1-cyclohexyl-3-naphthalen-1-ylurea
More...

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

AN-329/40180130 [DBID]
BAS 00167281 [DBID]
ZINC00354152 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 154.5±21.4 °C
Index of Refraction: 1.622
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 881.18
ACD/KOC (pH 5.5): 4463.53
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 881.18
ACD/KOC (pH 7.4): 4463.50
Polar Surface Area: 41 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 232.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  2.125
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1521 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 :   7.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -8.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6198
   Biowin2 (Non-Linear Model)     :   0.3096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3925
 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):  0.000116 Pa (8.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  3.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.0988 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+004
      Log Koc:  4.104 

 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 = 2.856 (BCF = 717.6)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+007  hours   (5.091E+005 days)
    Half-Life from Model Lake : 1.333E+008  hours   (5.554E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00114         1.17         1000       
   Water     9.79            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  9.64            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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