ChemSpider 2D Image | 5-Hydroxy-4,7-dimethoxybenzo[g]isoquinolin-1(2H)-one | C15H13NO4

5-Hydroxy-4,7-dimethoxybenzo[g]isoquinolin-1(2H)-one

  • Molecular FormulaC15H13NO4
  • Average mass271.268 Da
  • Monoisotopic mass271.084473 Da
  • ChemSpider ID116805

More details:






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

5-Hydroxy-4,7-dimethoxybenzo[g]isochinolin-1(2H)-on [German] [ACD/IUPAC Name]
5-Hydroxy-4,7-diméthoxybenzo[g]isoquinoléin-1(2H)-one [French] [ACD/IUPAC Name]
5-Hydroxy-4,7-dimethoxybenzo[g]isoquinolin-1(2H)-one [ACD/IUPAC Name]
Benz[g]isoquinolin-1(2H)-one, 5-hydroxy-4,7-dimethoxy- [ACD/Index Name]
139682-16-9 [RN]
5-HYDROXY-4,7-DIMETHOXY-1H,2H-BENZO[G]ISOQUINOLIN-1-ONE
5-HYDROXY-4,7-DIMETHOXY-2H-BENZO[G]ISOQUINOLIN-1-ONE
5-Hydroxy-4,7-dimethoxybenz(g)isoquinolin-1-one
Benz(g)isoquinolin-1(2H)-one, 5-hydroxy-4,7-dimethoxy-
Enkleine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 608.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 322.0±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.17
ACD/KOC (pH 5.5): 369.04
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 221.01
Polar Surface Area: 68 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 193.7±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  3639
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -14.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7289
   Biowin2 (Non-Linear Model)     :   0.8286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3447
 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):  1.19E-006 Pa (8.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  1.92E+003 
   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 = 208.4499 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  333.9
      Log Koc:  2.524 

 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 = 0.448 (BCF = 2.807)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.982E+012  hours   (4.159E+011 days)
    Half-Life from Model Lake : 1.089E+014  hours   (4.537E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.52e-007       0.838        1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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