ChemSpider 2D Image | N-(8-Methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide | C17H13N3O3

N-(8-Methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID1429323

More details:

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

Benzamide, N-(8-methyl-1,3-dioxolo[4,5-g]quinazolin-6-yl)- [ACD/Index Name]
N-(8-Methyl[1,3]dioxolo[4,5-g]chinazolin-6-yl)benzamid [German] [ACD/IUPAC Name]
N-(8-Methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide [ACD/IUPAC Name]
810637-87-7 [RN]
N-(8-methyl(2H-1,3-dioxoleno[4,5-g]quinazolin-6-yl))benzamide
N-(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide
N-(8-Methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)-benzamide

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

BAS 14602168 [DBID]
MLS000331933 [DBID]
SMR000221359 [DBID]
ZINC02203422 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 44.49
    ACD/KOC (pH 5.5): 480.45
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.41
    ACD/KOC (pH 7.4): 652.36
    Polar Surface Area: 73 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 72.9±3.0 dyne/cm
    Molar Volume: 216.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-011  (Modified Grain method)
    Subcooled liquid VP: 9.44E-009 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):  19.7
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2580
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4337
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3174
 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):  1.26E-006 Pa (9.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  33.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3972 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1347
      Log Koc:  3.129 

 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 = 1.781 (BCF = 60.42)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.491E+009  hours   (1.455E+008 days)
    Half-Life from Model Lake : 3.808E+010  hours   (1.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000304        3.87         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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