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Search term: JFDGVZJOFWPTCI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-Cyclohexyl-5-methoxy-5-(trifluoromethyl)-2,4-imidazolidinedione | C11H15F3N2O3

3-Cyclohexyl-5-methoxy-5-(trifluoromethyl)-2,4-imidazolidinedione

  • Molecular FormulaC11H15F3N2O3
  • Average mass280.244 Da
  • Monoisotopic mass280.103485 Da
  • ChemSpider ID2234813

More details:

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

2,4-Imidazolidinedione, 3-cyclohexyl-5-methoxy-5-(trifluoromethyl)- [ACD/Index Name]
3-Cyclohexyl-5-methoxy-5-(trifluormethyl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-Cyclohexyl-5-methoxy-5-(trifluoromethyl)-2,4-imidazolidinedione [ACD/IUPAC Name]
3-Cyclohexyl-5-méthoxy-5-(trifluorométhyl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
3-cyclohexyl-5-methoxy-5-(trifluoromethyl)-1,3-diazolidine-2,4-dione
3-cyclohexyl-5-methoxy-5-(trifluoromethyl)imidazolidine-2,4-dione
3-Cyclohexyl-5-methoxy-5-trifluoromethyl-imidazolidine-2,4-dione

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

A3509/0148682 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.487
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 24.43
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 59 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 204.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  35.32
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4376
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8461  (months      )
   Biowin4 (Primary Survey Model) :   3.0058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3956
 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):  0.000543 Pa (4.07E-006 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00553 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2008 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.76
      Log Koc:  1.376 

 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 = 1.694 (BCF = 49.45)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9077  hours   (378.2 days)
    Half-Life from Model Lake : 9.916E+004  hours   (4132 days)

 Removal In Wastewater Treatment:
    Total removal:               6.75  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           13.4         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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