ChemSpider 2D Image | 3,4-DIHYDRO-3-METHYL-2(1H)-QUINAZOLINONE | C9H10N2O

3,4-DIHYDRO-3-METHYL-2(1H)-QUINAZOLINONE

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID3071895

More details:






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

2(1H)-Quinazolinone, 3,4-dihydro-3-methyl- [ACD/Index Name]
24365-65-9 [RN]
3,4-DIHYDRO-3-METHYL-2(1H)-QUINAZOLINONE
3-Methyl-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-Methyl-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
3-Méthyl-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-Methyl-3,4-dihydroquinazolin-2(1H)-one
MFCD00192043 [MDL number]
[24365-65-9]
1000386-01-5 [RN]
More...

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

418773_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 366.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.2±25.9 °C
Index of Refraction: 1.565
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.38
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.39
Polar Surface Area: 32 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 139.8±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  4917
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.730E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -7.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3675
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 9.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  0.000361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3579 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.51
      Log Koc:  1.744 

 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 = 0.322 (BCF = 2.099)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+006  hours   (8.727E+004 days)
    Half-Life from Model Lake : 2.285E+007  hours   (9.52E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00756         4.48         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 629 hr




                    

Click to predict properties on the Chemicalize site






Advertisement