ChemSpider 2D Image | HA-7 | C19H15NO4

HA-7

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID8240206

More details:

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

201943-88-6 [RN]
9-Benzyl-7-methoxyfuro[2,3-b]chinolin-3,4(2H,9H)-dion [German] [ACD/IUPAC Name]
9-Benzyl-7-méthoxyfuro[2,3-b]quinoléine-3,4(2H,9H)-dione [French] [ACD/IUPAC Name]
9-Benzyl-7-methoxyfuro[2,3-b]quinoline-3,4(2H,9H)-dione [ACD/IUPAC Name]
A33BBM0V6P
Furo[2,3-b]quinoline-3,4(2H,9H)-dione, 7-methoxy-9-(phenylmethyl)- [ACD/Index Name]
HA-7
7-methoxy-9-(phenylmethyl)furo[5,4-b]quinoline-3,4-dione
9-(benzyl)-7-methoxy-furo[5,4-b]quinoline-3,4-quinone
UNII:A33BBM0V6P
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 526.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.91
ACD/KOC (pH 5.5): 495.86
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.91
ACD/KOC (pH 7.4): 495.86
Polar Surface Area: 56 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 232.0±5.0 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  529.3
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3156
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1445  (months      )
   Biowin4 (Primary Survey Model) :   3.1240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8540
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.4176 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.04
      Log Koc:  1.232 

 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 = -0.422 (BCF = 0.3784)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+009  hours   (8.694E+007 days)
    Half-Life from Model Lake : 2.276E+010  hours   (9.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.76e-005       0.956        1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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