ChemSpider 2D Image | 1-(3,4-Dihydroxybenzyl)-7-hydroxy-6(2H)-isoquinolinone | C16H13NO4

1-(3,4-Dihydroxybenzyl)-7-hydroxy-6(2H)-isoquinolinone

  • Molecular FormulaC16H13NO4
  • Average mass283.279 Da
  • Monoisotopic mass283.084473 Da
  • ChemSpider ID61735

More details:






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

1-(3,4-Dihydroxybenzyl)-7-hydroxy-6(2H)-isochinolinon [German] [ACD/IUPAC Name]
1-(3,4-Dihydroxybenzyl)-7-hydroxy-6(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
1-(3,4-Dihydroxybenzyl)-7-hydroxy-6(2H)-isoquinolinone [ACD/IUPAC Name]
6(2H)-Isoquinolinone, 1-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy- [ACD/Index Name]
2-(1H-benzimidazol-2-ylmethylthio)-N-(2-naphthalenyl)acetamide
23740-74-1 [RN]
5925-75-7 [RN]
Papaverolin
Papaverolina [Spanish] [INN]
papaveroline
More...

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

AIDS126154 [DBID]
AIDS-126154 [DBID]
NCGC00014041 [DBID]
NCI60_042244 [DBID]
NCIStruc1_001453 [DBID]
NCIStruc2_001040 [DBID]
NSC 99799 [DBID]
NSC99799 [DBID]
NSC-99799 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 634.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.757
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.13
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.36
Polar Surface Area: 90 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 84.3±5.0 dyne/cm
Molar Volume: 185.4±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  1.797e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1566.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -15.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2184
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2135
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  3.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4346 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885.9
      Log Koc:  2.947 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+014  hours   (6.72E+012 days)
    Half-Life from Model Lake : 1.759E+015  hours   (7.331E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.28e-006       1.03         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr




                    

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