ChemSpider 2D Image | Proquazone | C18H18N2O

Proquazone

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID29222

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

1-Isopropyl-7-methyl-4-phenyl-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
1-Isopropyl-7-methyl-4-phenyl-2(1H)-quinazolinone [ACD/IUPAC Name]
1-Isopropyl-7-méthyl-4-phényl-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
2(1H)-Quinazolinone, 7-methyl-1-(1-methylethyl)-4-phenyl- [ACD/Index Name]
22760-18-5 [RN]
245-203-7 [EINECS]
3176
5-24-04-00375 [Beilstein]
5-24-04-00375 (Beilstein Handbook Reference) [Beilstein]
7-Methyl-1-(1-methylethyl)-4-phenyl-2(1H)-quinazolinone
More...

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

42VPJ2980S [DBID]
BRN 0889725 [DBID]
RU 43715 [DBID]
RU-43715 [DBID]
UNII:42VPJ2980S [DBID]
UNII-42VPJ2980S [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.3±26.8 °C
Index of Refraction: 1.606
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.59
ACD/KOC (pH 5.5): 848.10
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.59
ACD/KOC (pH 7.4): 848.11
Polar Surface Area: 33 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 247.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-007  (Modified Grain method)
    MP  (exp database):  137.5 deg C
    Subcooled liquid VP: 4.77E-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):  43.15
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.979E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.8072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0586
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4059
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 8.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  4.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.0033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6069 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201E+005
      Log Koc:  5.079 

 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 = 1.625 (BCF = 42.22)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6428  hours   (267.8 days)
    Half-Life from Model Lake : 7.027E+004  hours   (2928 days)

 Removal In Wastewater Treatment:
    Total removal:               5.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           4.98         1000       
   Water     18.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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