ChemSpider 2D Image | 3,4-Dihydroxybenzyl 6,7-dihydroxy-1,2,3,4-tetrahydro-1-isoquinolinecarboxylate | C17H17NO6

3,4-Dihydroxybenzyl 6,7-dihydroxy-1,2,3,4-tetrahydro-1-isoquinolinecarboxylate

  • Molecular FormulaC17H17NO6
  • Average mass331.320 Da
  • Monoisotopic mass331.105591 Da
  • ChemSpider ID113395

More details:

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

1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dihydroxy-, (3,4-dihydroxyphenyl)methyl ester [ACD/Index Name]
3,4-Dihydroxybenzyl 6,7-dihydroxy-1,2,3,4-tetrahydro-1-isoquinolinecarboxylate [ACD/IUPAC Name]
3,4-Dihydroxybenzyl-6,7-dihydroxy-1,2,3,4-tetrahydro-1-isochinolincarboxylat [German] [ACD/IUPAC Name]
6,7-Dihydroxy-1,2,3,4-tétrahydro-1-isoquinoléinecarboxylate de 3,4-dihydroxybenzyle [French] [ACD/IUPAC Name]
3,4-DIHYDROXYBENZYL 6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXYLATE
65427-91-0 [RN]
67874-05-9 [RN]
NLCA
Norlaudanosoline-1-carboxylic acid
Norlaudanosolinecarboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 327.4±31.5 °C
Index of Refraction: 1.680
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 37.52
Polar Surface Area: 119 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 224.3±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-013  (Modified Grain method)
    Subcooled liquid VP: 8.95E-011 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):  4.333e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8287.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.399E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -22.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4357
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3000
   Biowin6 (MITI Non-Linear Model):   0.1117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8149
 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-008 Pa (8.95E-011 mm Hg)
  Log Koa (Koawin est  ): 23.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  2.04E+011 
   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 = 208.0971 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.431E+005
      Log Koc:  5.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.071 (BCF = 1.178)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+021  hours   (1.51E+020 days)
    Half-Life from Model Lake : 3.954E+022  hours   (1.648E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.69e-014       1.23         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 610 hr

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