ChemSpider 2D Image | 3-Butyl-2-cyclohexyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione | C21H24N2O3

3-Butyl-2-cyclohexyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1438745

More details:

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

3-Butyl-2-cyclohexyl-4H-chromeno[2,3-d]pyrimidin-4,5(3H)-dion [German] [ACD/IUPAC Name]
3-Butyl-2-cyclohexyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione [ACD/IUPAC Name]
3-Butyl-2-cyclohexyl-4H-chroméno[2,3-d]pyrimidine-4,5(3H)-dione [French] [ACD/IUPAC Name]
4H-[1]Benzopyrano[2,3-d]pyrimidine-4,5(3H)-dione, 3-butyl-2-cyclohexyl- [ACD/Index Name]
3-butyl-2-cyclohexyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
3-butyl-2-cyclohexyl-3-hydrochromeno[2,3-d]pyrimidine-4,5-dione
3-butyl-2-cyclohexylchromeno[2,3-d]pyrimidine-4,5-dione
896833-86-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 469.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.4±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 99.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.74
    ACD/KOC (pH 5.5): 610.82
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.74
    ACD/KOC (pH 7.4): 610.83
    Polar Surface Area: 59 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 272.2±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  0.06283
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.274E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.1462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2073
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8175 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.778E+004
      Log Koc:  4.250 

 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 = 2.949 (BCF = 890)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.755E+008  hours   (2.398E+007 days)
    Half-Life from Model Lake : 6.278E+009  hours   (2.616E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.000988        1.48         1000       
   Water     3.92            900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  44.7            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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