ChemSpider 2D Image | proquinazid | C14H17IN2O2

proquinazid

  • Molecular FormulaC14H17IN2O2
  • Average mass372.201 Da
  • Monoisotopic mass372.033478 Da
  • ChemSpider ID9232930

More details:






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

11734280 [Beilstein]
189278-12-4 [RN]
4(3H)-Quinazolinone, 6-iodo-2-propoxy-3-propyl- [ACD/Index Name]
6-Iod-2-propoxy-3-propyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
6-Iod-2-propoxy-3-propylchinazolin-4(3H)-on [German]
6-Iodo-2-propoxy-3-propyl-4(3H)quinazolinone
6-Iodo-2-propoxy-3-propyl-4(3H)-quinazolinone [ACD/IUPAC Name]
6-Iodo-2-propoxy-3-propyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
LIH67H4H0Z
MFCD11616763
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 435.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±29.3 °C
Index of Refraction: 1.625
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.18
ACD/KOC (pH 5.5): 1467.00
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.18
ACD/KOC (pH 7.4): 1467.00
Polar Surface Area: 42 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 236.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    Subcooled liquid VP: 9.19E-007 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):  5.441
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -9.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.6022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0515
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0075
 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):  0.000123 Pa (9.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.469 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8516 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  906.5
      Log Koc:  2.957 

 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 = 1.934 (BCF = 85.92)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+008  hours   (9.929E+006 days)
    Half-Life from Model Lake :   2.6E+009  hours   (1.083E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       7.74e-005       2.97         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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