ChemSpider 2D Image | Jatrorrhizine | C20H20NO4

Jatrorrhizine

  • Molecular FormulaC20H20NO4
  • Average mass338.377 Da
  • Monoisotopic mass338.138672 Da
  • ChemSpider ID65269
  • Charge - Charge


More details:



Featured data source



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

222-817-3 [EINECS]
3621-38-3 [RN]
3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisochinolino[3,2-a]isochinolinium [German] [ACD/IUPAC Name]
3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
3-Hydroxy-2,9,10-triméthoxy-5,6-dihydroisoquinoléino[3,2-a]isoquinoléinium [French] [ACD/IUPAC Name]
3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolinium [ACD/IUPAC Name]
7,8,13,13a-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium
Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy- [ACD/Index Name]
Jatrorrhizine [Wiki]
1168-00-9 (IODIDE SALT)
More...

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

AIDS002692 [DBID]
AIDS-002692 [DBID]
C09553 [DBID]
MLS000563433 [DBID]
NCI60_042074 [DBID]
NSC150445 (CHLORIDE SALT) [DBID]
NSC209410 (CHLORIDE SALT) [DBID]
NSC645313 (CHLORIDE SALT) [DBID]
NSC93137 (IODIDE SALT) [DBID]
SMR000232285 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.20
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 5.16E-012 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):  4.52e+005
       log Kow used: -2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.294 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 :   1.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -16.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1941
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8229
 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):  6.88E-010 Pa (5.16E-012 mm Hg)
  Log Koa (Koawin est  ): 14.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+003 
       Octanol/air (Koa) model:  45 
   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 = 426.0366 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.076 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.410004 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.399 Min
   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    :  3027
      Log Koc:  3.481 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+015  hours   (4.234E+013 days)
    Half-Life from Model Lake : 1.108E+016  hours   (4.618E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.55e-006       0.289        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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