ChemSpider 2D Image | Ancistrotanzanine B | C26H29NO4

Ancistrotanzanine B

  • Molecular FormulaC26H29NO4
  • Average mass419.513 Da
  • Monoisotopic mass419.209656 Da
  • ChemSpider ID8177747

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-5-(4,5-Dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
(3S)-5-(4,5-Dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline [ACD/IUPAC Name]
(3S)-5-(4,5-Diméthoxy-7-méthyl-1-naphtyl)-6,8-diméthoxy-1,3-diméthyl-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
Ancistrotanzanine B
Isoquinoline, 5-(4,5-dimethoxy-7-methyl-1-naphthalenyl)-3,4-dihydro-6,8-dimethoxy-1,3-dimethyl-, (3S)- [ACD/Index Name]
ancistroealaine A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL390586/
  • Miscellaneous

    • Chemical Class:

      An isoquinoline alkaloid that is (3<stereo>S</stereo>)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated fro m the leaves of <ital>Ancistrocladus tanzaniensis</ital> and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. ChEBI CHEBI:65407
      An isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated fro; m the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65407
      An isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of A ncistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. ChEBI CHEBI:65407

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 237.3±22.6 °C
Index of Refraction: 1.575
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 433.60
ACD/KOC (pH 5.5): 1679.38
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2146.34
ACD/KOC (pH 7.4): 8312.97
Polar Surface Area: 49 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 361.4±7.0 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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.28E-009 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):  8.237e-005
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6764e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.913E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1848
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8899  (months      )
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2867
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1395
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  9.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.3240 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.907 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+007
      Log Koc:  7.273 

 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 = 2.450 (BCF = 282.1)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.527E+007  hours   (1.47E+006 days)
    Half-Life from Model Lake : 3.848E+008  hours   (1.603E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00545         0.63         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement