ChemSpider 2D Image | 1'-(3,4,5-Trimethoxybenzoyl)-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one | C23H30N2O5

1'-(3,4,5-Trimethoxybenzoyl)-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID5992996

More details:

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

1'-(3,4,5-Trimethoxybenzoyl)-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-on [German] [ACD/IUPAC Name]
1'-(3,4,5-Trimethoxybenzoyl)-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [ACD/IUPAC Name]
1'-(3,4,5-Triméthoxybenzoyl)-5',6',7',8'-tétrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 5',6',7',8'-tetrahydro-1'-(3,4,5-trimethoxybenzoyl)- [ACD/Index Name]
1'-(3,4,5-trimethoxybenzoyl)-3',4',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one
1-(3,4,5-trimethoxybenzoyl)spiro[5,6,7,8-tetrahydro-3H-quinazoline-2,1'-cyclohexane]-4-one
1'-[(3,4,5-trimethoxyphenyl)carbonyl]-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
1-[(3,4,5-trimethoxyphenyl)carbonyl]spiro[1,2,3,5,6,7,8-heptahydroquinazoline-2,1'-cyclohexane]-4-one
879583-80-9 [RN]

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

ZINC05428439 [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: 658.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.1±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 111.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.58
    ACD/KOC (pH 5.5): 1042.85
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.58
    ACD/KOC (pH 7.4): 1042.85
    Polar Surface Area: 77 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 329.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-010 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):  3.9
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1823
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7883  (months      )
   Biowin4 (Primary Survey Model) :   3.7385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5808
   Biowin6 (MITI Non-Linear Model):   0.2943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6095
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7467 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  4.843E+004
      Log Koc:  4.685 

 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 = 1.829 (BCF = 67.45)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+009  hours   (1.059E+008 days)
    Half-Life from Model Lake : 2.773E+010  hours   (1.155E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.0153          1.2          1000       
   Water     12              1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.593           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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