ChemSpider 2D Image | polycarpine | C21H23NO6

polycarpine

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID4444846
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-1-(2-Hydroxy-3,4-dimethoxybenzyliden)-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolincarbaldehyd [German] [ACD/IUPAC Name]
(1Z)-1-(2-Hydroxy-3,4-diméthoxybenzylidène)-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
(1Z)-1-(2-Hydroxy-3,4-dimethoxybenzylidene)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbaldehyde [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxaldehyde, 3,4-dihydro-1-[(2-hydroxy-3,4-dimethoxyphenyl)methylene]-6,7-dimethoxy-, (1Z)- [ACD/Index Name]
polycarpine
63490-92-6 [RN]

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

C09610 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.52
ACD/KOC (pH 5.5): 761.53
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 69.82
ACD/KOC (pH 7.4): 713.51
Polar Surface Area: 77 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 296.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  13.13
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -17.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4723
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0423  (months      )
   Biowin4 (Primary Survey Model) :   3.7767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5420
   Biowin6 (MITI Non-Linear Model):   0.2249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0457
 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-007 Pa (8.95E-010 mm Hg)
  Log Koa (Koawin est  ): 20.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  2.83E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.4312 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.267 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+005
      Log Koc:  5.104 

 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 = 1.516 (BCF = 32.81)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.139E+015  hours   (2.975E+014 days)
    Half-Life from Model Lake : 7.788E+016  hours   (3.245E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.22e-009       0.496        1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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