ChemSpider 2D Image | 4-Hydroxy-1-isopropyl-4,6,6-trimethyl-3-(1-naphthyl)tetrahydro-2(1H)-pyrimidinone | C20H26N2O2

4-Hydroxy-1-isopropyl-4,6,6-trimethyl-3-(1-naphthyl)tetrahydro-2(1H)-pyrimidinone

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID4057110

More details:






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

2(1H)-Pyrimidinone, tetrahydro-4-hydroxy-4,6,6-trimethyl-1-(1-methylethyl)-3-(1-naphthalenyl)- [ACD/Index Name]
4-Hydroxy-1-isopropyl-4,6,6-trimethyl-3-(1-naphthyl)tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Hydroxy-1-isopropyl-4,6,6-trimethyl-3-(1-naphthyl)tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Hydroxy-1-isopropyl-4,6,6-triméthyl-3-(1-naphtyl)tétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-hydroxy-4,4,6-trimethyl-1-naphthalen-1-yl-3-propan-2-yl-1,3-diazinan-2-one
C20H26N2O2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 461.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 640.56
ACD/KOC (pH 5.5): 3552.51
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 640.56
ACD/KOC (pH 7.4): 3552.51
Polar Surface Area: 44 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 289.3±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-011  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  2.379
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.497E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2243
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0535  (months      )
   Biowin4 (Primary Survey Model) :   3.0699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0952
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1841
 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):  4.16E-007 Pa (3.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1933 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5466
      Log Koc:  3.738 

 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 = 2.507 (BCF = 321.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+008  hours   (1.289E+007 days)
    Half-Life from Model Lake : 3.374E+009  hours   (1.406E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00508         1.69         1000       
   Water     8.8             1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  3.89            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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