ChemSpider 2D Image | 2-Cyclohexyl-8-methoxy-3-(3-methoxypropyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione | C22H26N2O5

2-Cyclohexyl-8-methoxy-3-(3-methoxypropyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID580652

More details:

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

2-Cyclohexyl-8-methoxy-3-(3-methoxypropyl)-4H-chromeno[2,3-d]pyrimidin-4,5(3H)-dion [German] [ACD/IUPAC Name]
2-Cyclohexyl-8-methoxy-3-(3-methoxypropyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione [ACD/IUPAC Name]
2-Cyclohexyl-8-méthoxy-3-(3-méthoxypropyl)-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, 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)- [ACD/Index Name]
2-Cyclohexyl-7-methoxy-3-(3-methoxy-propyl)-3H-9-oxa-1,3-diaza-anthracene-4,10-dione
2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione
2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione
900258-74-4 [RN]

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

MLS000084068 [DBID]
SMR000048697 [DBID]
ZINC02206546 [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: 533.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.2±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 106.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 23.00
    ACD/KOC (pH 5.5): 328.40
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 23.00
    ACD/KOC (pH 7.4): 328.40
    Polar Surface Area: 77 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 300.3±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  0.3315
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1161 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 :   9.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -13.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.6584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1170  (months      )
   Biowin4 (Primary Survey Model) :   3.6006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9530
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 18.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  2.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1734 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.933 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1270
      Log Koc:  3.104 

 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 = 2.044 (BCF = 110.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+012  hours   (4.874E+010 days)
    Half-Life from Model Lake : 1.276E+013  hours   (5.318E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       4.72e-006       0.705        1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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