ChemSpider 2D Image | 6-chloro-2-methylquinazolin-4-ol | C9H7ClN2O

6-chloro-2-methylquinazolin-4-ol

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID57009

More details:






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

4(1H)-Quinazolinone, 6-chloro-2-methyl- [ACD/Index Name]
4(3H)-quinazolinone, 6-chloro-2-methyl-
6-Chlor-2-methyl-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-chloro-2-methyl-1H-quinazolin-4-one
6-Chloro-2-methyl-4(1H)-quinazolinone [ACD/IUPAC Name]
6-Chloro-2-méthyl-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
6-chloro-2-methyl-4(3H)-quinazolinone
6-chloro-2-methyl-4(3H)-quinazolinone|6-CHLORO-2-METHYL-3H-QUINAZOLIN-4-ONE
6-Chloro-2-methylquinazolin-4(1H)-one
6-Chloro-2-methylquinazolin-4(3H)-one
More...

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

CCRIS 4693 [DBID]
NSC 45786 [DBID]
NSC45786 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07027]
    • Safety:

      20/21/22 Novochemy [NC-07027]
      20/21/36/37/39 Novochemy [NC-07027]
      GHS07; GHS09 Novochemy [NC-07027]
      H332; H403 Novochemy [NC-07027]
      IRRITANT Matrix Scientific 072337
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-07027]
      R52/53 Novochemy [NC-07027]
      Warning Novochemy [NC-07027]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 355.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.6±28.4 °C
Index of Refraction: 1.664
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.71
ACD/KOC (pH 5.5): 202.56
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.72
ACD/KOC (pH 7.4): 202.60
Polar Surface Area: 41 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 135.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  438.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.478E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2387
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0067
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2099
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  0.00392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5210 E-12 cm3/molecule-sec
      Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1000
      Log Koc:  3.000 

 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 = 1.127 (BCF = 13.39)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+006  hours   (9.48E+004 days)
    Half-Life from Model Lake : 2.482E+007  hours   (1.034E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00404         22.3         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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