ChemSpider 2D Image | 2-(Chloromethyl)-4-quinazolinol | C9H7ClN2O

2-(Chloromethyl)-4-quinazolinol

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID715387

More details:

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

2-(Chlormethyl)-4-chinazolinol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-4-quinazolinol [ACD/IUPAC Name]
2-(Chlorométhyl)-4-quinazolinol [French] [ACD/IUPAC Name]
2-(chloromethyl)quinazolin-4(3H)-one
3817-05-8 [RN]
4-quinazolinol, 2-(chloromethyl)- [ACD/Index Name]
MFCD01927196 [MDL number]
2-(chloromethyl)-1H-quinazolin-4-one
2-(chloromethyl)-3,4-dihydroquinazolin-4-one
2-(chloromethyl)-3H-quinazolin-4-one
More...

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

08.05.3817 [DBID]
640581_ALDRICH [DBID]
AI-942/13331165 [DBID]
CCRIS 4693 [DBID]
Enamine_004375 [DBID]
ZERO/005214 [DBID]
ZINC00334044 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 217.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 85.3±25.1 °C
Index of Refraction: 1.688
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.32
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.16
Polar Surface Area: 46 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 136.1±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  945.8
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3269.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3098
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0588
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1879
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 10.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.00335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3232 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1193
      Log Koc:  3.077 

 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 = 0.826 (BCF = 6.7)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.777E+006  hours   (1.99E+005 days)
    Half-Life from Model Lake : 5.211E+007  hours   (2.171E+006 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       0.00272         6.53         1000       
   Water     23.5            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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