ChemSpider 2D Image | cyclohexaneacetic acid, 1-[[[[4-[(2-hydroxy-4-oxo-3(4H)-quinazolinyl)methyl]cyclohexyl]carbonyl]amino]methyl]- | C25H33N3O5

cyclohexaneacetic acid, 1-[[[[4-[(2-hydroxy-4-oxo-3(4H)-quinazolinyl)methyl]cyclohexyl]carbonyl]amino]methyl]-

  • Molecular FormulaC25H33N3O5
  • Average mass455.547 Da
  • Monoisotopic mass455.242035 Da
  • ChemSpider ID17480378

More details:

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

(1-{[({4-[(2,4-Dioxo-1,4-dihydro-3(2H)-chinazolinyl)methyl]cyclohexyl}carbonyl)amino]methyl}cyclohexyl)essigsäure [German] [ACD/IUPAC Name]
(1-{[({4-[(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)methyl]cyclohexyl}carbonyl)amino]methyl}cyclohexyl)acetic acid [ACD/IUPAC Name]
Acide (1-{[({4-[(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)méthyl]cyclohexyl}carbonyl)amino]méthyl}cyclohexyl)acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 1-[[[[4-[(1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl)methyl]cyclohexyl]carbonyl]amino]methyl]- [ACD/Index Name]
cyclohexaneacetic acid, 1-[[[[4-[(2-hydroxy-4-oxo-3(4H)-quinazolinyl)methyl]cyclohexyl]carbonyl]amino]methyl]-
(1-{[({4-[(2-hydroxy-4-oxoquinazolin-3(4H)-yl)methyl]cyclohexyl}carbonyl)amino]methyl}cyclohexyl)acetic acid
[1-({[4-(2-Hydroxy-4-oxo-4H-quinazolin-3-ylmethyl)-cyclohexanecarbonyl]-amino}-methyl)-cyclohexyl]-acetic acid
2-[1-[[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexyl]acetic acid
919742-58-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.566
    Molar Refractivity: 120.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 43.68
    ACD/KOC (pH 5.5): 294.65
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.66
    Polar Surface Area: 116 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 369.6±3.0 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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-018  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  0.1548
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.118E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -19.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6296
   Biowin2 (Non-Linear Model)     :   0.1360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1842
 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):  6.47E-013 Pa (4.85E-015 mm Hg)
  Log Koa (Koawin est  ): 23.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+006 
       Octanol/air (Koa) model:  1.11E+011 
   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 =  80.8520 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2238
      Log Koc:  3.350 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.554E+017  hours   (2.314E+016 days)
    Half-Life from Model Lake : 6.059E+018  hours   (2.525E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       7.8e-006        3.18         1000       
   Water     9.66            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  9.52            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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