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ChemSpider 2D Image | 3-Ethyl-4,4,6-trimethyl-1-(1-naphthyl)-3,4-dihydro-2(1H)-pyrimidinone | C19H22N2O

3-Ethyl-4,4,6-trimethyl-1-(1-naphthyl)-3,4-dihydro-2(1H)-pyrimidinone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID674457

More details:






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

2(1H)-Pyrimidinone, 3-ethyl-3,4-dihydro-4,4,6-trimethyl-1-(1-naphthalenyl)- [ACD/Index Name]
3-Ethyl-4,4,6-trimethyl-1-(1-naphthyl)-3,4-dihydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
3-Ethyl-4,4,6-trimethyl-1-(1-naphthyl)-3,4-dihydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
3-Ethyl-4,4,6-trimethyl-1-(1-naphthyl)-3,4-dihydropyrimidin-2(1H)-one
3-Éthyl-4,4,6-triméthyl-1-(1-naphtyl)-3,4-dihydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
3-Ethyl-4,4,6-trimethyl-1-naphthalen-1-yl-3,4-dihydro-1H-pyrimidin-2-one
313373-23-8 [RN]
3-ethyl-4,4,6-trimethyl-1-(naphthalen-1-yl)-3,4-dihydropyrimidin-2(1H)-one
3-ethyl-4,4,6-trimethyl-1-naphthalen-1-ylpyrimidin-2-one
C19H22N2O

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

MLS000554860 [DBID]
SMR000146977 [DBID]
ZINC00254484 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 422.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 173.4±16.4 °C
Index of Refraction: 1.587
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 634.27
ACD/KOC (pH 5.5): 3527.53
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 634.27
ACD/KOC (pH 7.4): 3527.54
Polar Surface Area: 24 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 270.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-006 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):  2.056
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.006E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4235
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0187
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5320
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1551 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.708E+004
      Log Koc:  4.887 

 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 = 2.734 (BCF = 542.1)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+005  hours   (6450 days)
    Half-Life from Model Lake : 1.689E+006  hours   (7.037E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0296          1.25         1000       
   Water     13.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  9.09            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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