ChemSpider 2D Image | MFCD00087245 | C16H16N2O

MFCD00087245

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID258161

More details:

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

1,2-DIHYDRO-2-(2,5-XYLYL)-4(3H)-QUINAZOLINONE
2-(2,5-Dimethylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2,5-Dimethylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(2,5-Diméthylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(2,5-DIMETHYLPHENYL)-2,3-DIHYDROQUINAZOLIN-4(1H)-ONE
4(1H)-Quinazolinone, 2-(2,5-dimethylphenyl)-2,3-dihydro- [ACD/Index Name]
83800-95-7 [RN]
MFCD00087245
2-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
2-(2,5-dimethylphenyl)-2,3-dihydro-1H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001162 [DBID]
NSC158383 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 211.0±30.3 °C
Index of Refraction: 1.590
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.41
ACD/KOC (pH 5.5): 874.70
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.41
ACD/KOC (pH 7.4): 874.75
Polar Surface Area: 41 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 221.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-007 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):  122.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.7965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0611
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3881
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 11.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  0.0703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4348 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1829
      Log Koc:  3.262 

 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 = 1.348 (BCF = 22.28)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+007  hours   (9.936E+005 days)
    Half-Life from Model Lake : 2.601E+008  hours   (1.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00123         1.92         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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