ChemSpider 2D Image | Ancistrolikokine C | C25H29NO4

Ancistrolikokine C

  • Molecular FormulaC25H29NO4
  • Average mass407.502 Da
  • Monoisotopic mass407.209656 Da
  • ChemSpider ID8199946
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydro-6-isochinolinol [German] [ACD/IUPAC Name]
(1R,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydro-6-isoquinolinol [ACD/IUPAC Name]
(1R,3R)-5-(5-Hydroxy-4-méthoxy-7-méthyl-1-naphtyl)-8-méthoxy-1,2,3-triméthyl-1,2,3,4-tétrahydro-6-isoquinoléinol [French] [ACD/IUPAC Name]
6-Isoquinolinol, 1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-7-methyl-1-naphthalenyl)-8-methoxy-1,2,3-trimethyl-, (1R,3R)- [ACD/Index Name]
Ancistrolikokine C
(1R,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
ancistrolikokine A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 8.02
ACD/KOC (pH 5.5): 34.17
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 265.89
ACD/KOC (pH 7.4): 1132.68
Polar Surface Area: 62 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 347.8±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-014  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  2.215
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.100E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -16.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9531
   Biowin2 (Non-Linear Model)     :   0.9218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8906  (months      )
   Biowin4 (Primary Survey Model) :   3.0684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0173
 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):  7.92E-010 Pa (5.94E-012 mm Hg)
  Log Koa (Koawin est  ): 21.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+003 
       Octanol/air (Koa) model:  2.29E+009 
   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 = 511.0570 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.069 Min
   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    :  3.598E+006
      Log Koc:  6.556 

 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 = 3.522 (BCF = 3324)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+015  hours   (6.21E+013 days)
    Half-Life from Model Lake : 1.626E+016  hours   (6.775E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       6.21e-007       0.502        1000       
   Water     4.13            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 4.26e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement