ChemSpider 2D Image | 2-(3,5-Dimethyl-1-piperidinyl)-7-(4-isopropylphenyl)-7,8-dihydro-5(6H)-quinazolinone | C24H31N3O

2-(3,5-Dimethyl-1-piperidinyl)-7-(4-isopropylphenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC24H31N3O
  • Average mass377.522 Da
  • Monoisotopic mass377.246704 Da
  • ChemSpider ID3206486

More details:

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

2-(3,5-Dimethyl-1-piperidinyl)-7-(4-isopropylphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1-piperidinyl)-7-(4-isopropylphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-(3,5-Diméthyl-1-pipéridinyl)-7-(4-isopropylphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-(3,5-Dimethylpiperidin-1-yl)-7-(4-isopropylphenyl)-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 2-(3,5-dimethyl-1-piperidinyl)-7,8-dihydro-7-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
(7S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
1005093-45-7 [RN]
2-(3,5-dimethylpiperidin-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-(3,5-dimethylpiperidin-1-yl)-7-[4-(propan-2-yl)phenyl]-7,8-dihydroquinazolin-5(6H)-one
2-(3,5-dimethylpiperidyl)-7-[4-(methylethyl)phenyl]-6,7,8-trihydroquinazolin-5-one
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14914.14
ACD/KOC (pH 5.5): 33803.57
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14924.45
ACD/KOC (pH 7.4): 33826.93
Polar Surface Area: 46 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 345.7±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-010  (Modified Grain method)
    Subcooled liquid VP: 5.48E-008 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):  0.005751
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.571E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5334
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8630  (months      )
   Biowin4 (Primary Survey Model) :   2.7872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3068
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1118
 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):  7.31E-006 Pa (5.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3371 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.246E+004
      Log Koc:  4.511 

 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 = 3.748 (BCF = 5596)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+004  hours   (857.2 days)
    Half-Life from Model Lake : 2.246E+005  hours   (9358 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0407          5.31         1000       
   Water     1.58            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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