ChemSpider 2D Image | MFCD00858995 | C10H10N2O

MFCD00858995

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID57604

More details:






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

2,3-Dimethyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2,3-Dimethyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2,3-Diméthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2,3-dimethyl- [ACD/Index Name]
MFCD00858995
Quinazolin-4(3H)-one, 2,3-dimethyl-
1769-25-1 [RN]
2,3-dimethyl-3,4-dihydroquinazolin-4-one
2,3-dimethyl-3h-quinazolin-4-one
2,3-dimethyl-4-quinazolone
More...

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

B 265 [DBID]
BRN 0131970 [DBID]
NSC 401262 [DBID]
NSC401262 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1597 (estimated with error: 83) NIST Spectra mainlib_266046
      1733 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 1769251; Active phase: OV-1; Data type: Kovats RI; Authors: Papp, O.; Szasz, Gy.; Orfi, L.; Hermecz, I., Correlation between structure and gas chromatographic behaviour of nitrogen-containing heterocyclic compounds. II. Alkyl substitution of quinazolone derivatives, J. Chromatogr., 537, 1991, 371-376.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1733 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1769251; Active phase: OV-1; Data type: Normal alkane RI; Authors: Zhang, X.; Li, J.; Cao, W., Quantitative structure-retention relationship for quinazoline derivatives, J. Beijing Inst. Chem. Technol., 30(5), 2003, 101-104.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 303.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 137.0±23.2 °C
Index of Refraction: 1.608
Molar Refractivity: 51.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 118.68
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 119.28
Polar Surface Area: 33 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 147.5±7.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000399 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):  1188
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6566.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8748
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3542
   Biowin6 (MITI Non-Linear Model):   0.2501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  0.0532 Pa (0.000399 mm Hg)
  Log Koa (Koawin est  ): 9.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  0.000541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.0415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8438 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.7
      Log Koc:  2.471 

 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 = 0.827 (BCF = 6.721)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.29E+005  hours   (3.038E+004 days)
    Half-Life from Model Lake : 7.953E+006  hours   (3.314E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0202          15.2         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 701 hr




                    

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