ChemSpider 2D Image | 6-Chloro-4-cyclopropyl-2(1H)-quinazolinone | C11H9ClN2O

6-Chloro-4-cyclopropyl-2(1H)-quinazolinone

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID8529122

More details:






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

2(1H)-Quinazolinone, 6-chloro-4-cyclopropyl- [ACD/Index Name]
6-Chlor-4-cyclopropyl-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-Chloro-4-cyclopropyl-2(1H)-quinazolinone [ACD/IUPAC Name]
6-Chloro-4-cyclopropyl-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
6-Chloro-4-cyclopropylquinazolin-2(1H)-one
[150878-36-7]
150878-36-7 [RN]
6-Chloro-4-cyclopropyl-1,2-dihydro-2-oxoquinazoline
6-chloro-4-cyclopropyl-1,2-dihydroquinazolin-2-one
6-Chloro-4-cyclopropyl-1H-quinazolin-2-one
More...

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

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.751
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.09
ACD/KOC (pH 5.5): 254.21
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.08
ACD/KOC (pH 7.4): 254.18
Polar Surface Area: 41 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 140.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-006  (Modified Grain method)
    Subcooled liquid VP: 4.71E-005 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):  98.15
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.815E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5311
   Biowin2 (Non-Linear Model)     :   0.1216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1272
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4003
 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):  0.00628 Pa (4.71E-005 mm Hg)
  Log Koa (Koawin est  ): 7.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1302 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.225E+004
      Log Koc:  4.347 

 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 = 1.591 (BCF = 39.03)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2559  hours   (106.6 days)
    Half-Life from Model Lake : 2.805E+004  hours   (1169 days)

 Removal In Wastewater Treatment:
    Total removal:               5.54  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           2.5          1000       
   Water     19.5            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.425           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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