ChemSpider 2D Image | 10-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione | C27H29N3O6

10-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID4155912

More details:

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

10-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazin-2,4(3H)-dion [German] [ACD/IUPAC Name]
10-(4-Hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione [ACD/IUPAC Name]
10-(4-Hydroxy-3,5-diméthoxyphényl)-1,3,7,7-tétraméthyl-5-phényl-1,7,8,10-tétrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione [French] [ACD/IUPAC Name]
2H-Pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione, 1,7,8,10-tetrahydro-10-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl- [ACD/Index Name]
10-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl-1,3-dihydromorpholino[4',3'-1,2]pyrrolo[3,4-d]pyrimidine-2,4-dione
10-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,7-tetramethyl-5-phenyl-8,10-dihydropyrimido[1,2]pyrrolo[4,5-b][1,4]oxazine-2,4-dione
5-(4-Hydroxy-3,5-dimethoxy-phenyl)-2,4,8,8-tetramethyl-9-phenyl-4,5,7,8-tetrahydro-6-oxa-2,4,8a-triaza-fluorene-1,3-dione
879587-75-4 [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: 657.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 351.7±34.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 132.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 598.15
    ACD/KOC (pH 5.5): 3382.49
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 595.72
    ACD/KOC (pH 7.4): 3368.78
    Polar Surface Area: 93 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 368.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-018  (Modified Grain method)
    Subcooled liquid VP: 6.02E-015 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):  1.086
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -19.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4900
   Biowin2 (Non-Linear Model)     :   0.1279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8543  (months      )
   Biowin4 (Primary Survey Model) :   3.1742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1565
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3328
 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):  8.03E-013 Pa (6.02E-015 mm Hg)
  Log Koa (Koawin est  ): 22.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+006 
       Octanol/air (Koa) model:  7.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0908 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.064E+004
      Log Koc:  4.027 

 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 = 1.891 (BCF = 77.77)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.623E+017  hours   (2.759E+016 days)
    Half-Life from Model Lake : 7.225E+018  hours   (3.01E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       3.36e-006       1.15         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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