ChemSpider 2D Image | 1-Cyclopropylmethyl-4-phenyl-8-chloro-2(1H)-quinazolinone | C18H15ClN2O

1-Cyclopropylmethyl-4-phenyl-8-chloro-2(1H)-quinazolinone

  • Molecular FormulaC18H15ClN2O
  • Average mass310.777 Da
  • Monoisotopic mass310.087280 Da
  • ChemSpider ID56911

More details:

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

1-Cyclopropylmethyl-4-phenyl-8-chloro-2(1H)-quinazolinone
2(1H)-Quinazolinone, 8-chloro-1-(cyclopropylmethyl)-4-phenyl- [ACD/Index Name]
8-Chlor-1-(cyclopropylmethyl)-4-phenyl-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
8-Chloro-1-(cyclopropylmethyl)-4-phenyl-2(1H)-quinazolinone [ACD/IUPAC Name]
8-Chloro-1-(cyclopropylméthyl)-4-phényl-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
37555-10-5 [RN]

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

SL 512 [DBID]
SL-512 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±29.3 °C
Index of Refraction: 1.687
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.02
ACD/KOC (pH 5.5): 1121.99
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.02
ACD/KOC (pH 7.4): 1121.99
Polar Surface Area: 33 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 230.4±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.701
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49085 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 :   4.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6163
   Biowin2 (Non-Linear Model)     :   0.1887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1673
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 10.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.00948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8286 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.364E+005
      Log Koc:  5.867 

 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 = 3.069 (BCF = 1172)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+004  hours   (876 days)
    Half-Life from Model Lake : 2.295E+005  hours   (9562 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0854          3.27         1000       
   Water     11.7            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  21.1            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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