ChemSpider 2D Image | 3-Cyclohexyl-1-(2-fluoroethyl)-1-nitrosourea | C9H16FN3O2

3-Cyclohexyl-1-(2-fluoroethyl)-1-nitrosourea

  • Molecular FormulaC9H16FN3O2
  • Average mass217.241 Da
  • Monoisotopic mass217.122650 Da
  • ChemSpider ID75627

More details:

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

13908-93-5 [RN]
3-Cyclohexyl-1-(2-fluorethyl)-1-nitrosoharnstoff [German] [ACD/IUPAC Name]
3-Cyclohexyl-1-(2-fluoroethyl)-1-nitrosourea [ACD/IUPAC Name]
3-Cyclohexyl-1-(2-fluoroéthyl)-1-nitrosourée [French] [ACD/IUPAC Name]
Urea, N'-cyclohexyl-N-(2-fluoroethyl)-N-nitroso- [ACD/Index Name]
1-(2-fluoroethyl)-3-cyclohexyl-1-nitrosourea
140-41-0 [RN]
1-cyclohexyl-3-(2-fluoroethyl)-3-nitrosourea
CFNU
FCNU
More...

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

AI3-52782 [DBID]
BRN 2853014 [DBID]
NSC 87,974 [DBID]
NSC 87974 [DBID]
NSC87974 [DBID]
SRI 2619 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.550
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.52
ACD/KOC (pH 5.5): 212.48
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.52
ACD/KOC (pH 7.4): 212.40
Polar Surface Area: 62 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 166.7±7.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000583 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):  193.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6441
   Biowin2 (Non-Linear Model)     :   0.4810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3274
 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):  0.0777 Pa (0.000583 mm Hg)
  Log Koa (Koawin est  ): 10.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  0.00258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5428 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.8
      Log Koc:  2.623 

 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 = 1.342 (BCF = 21.96)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.298E+005  hours   (3.457E+004 days)
    Half-Life from Model Lake : 9.052E+006  hours   (3.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00822         11.4         1000       
   Water     14.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement