ChemSpider 2D Image | (-)-Berbine | C17H17N

(-)-Berbine

  • Molecular FormulaC17H17N
  • Average mass235.324 Da
  • Monoisotopic mass235.136093 Da
  • ChemSpider ID144245

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Berbine
(13aS)-5,8,13,13a-Tetrahydro-6H-dibenzo[a,g]quinolizine
(13aS)-5,8,13,13a-Tetrahydro-6H-isochinolino[3,2-a]isochinolin [German] [ACD/IUPAC Name]
(13aS)-5,8,13,13a-Tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine [French] [ACD/IUPAC Name]
(13aS)-5,8,13,13a-Tetrahydro-6H-isoquinolino[3,2-a]isoquinoline [ACD/IUPAC Name]
131-10-2 [RN]
6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-, (S)-
6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-, (13aS)- [ACD/Index Name]
(12BS)-7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHENE
(13aS)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
More...

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

22VG5G3C6L [DBID]
C05204 [DBID]
CHEBI:35612 [DBID]
UNII:22VG5G3C6L [DBID]
UNII-22VG5G3C6L [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 354.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 151.8±16.2 °C
Index of Refraction: 1.662
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 32.72
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 369.59
ACD/KOC (pH 7.4): 1639.26
Polar Surface Area: 3 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 201.0±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    MP  (exp database):  85 deg C
    Subcooled liquid VP: 0.000135 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):  105.4
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5396
   Biowin2 (Non-Linear Model)     :   0.1975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1642
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3400
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 9.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.0836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5928 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.807E+004
      Log Koc:  4.992 

 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 = 2.401 (BCF = 252)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+004  hours   (663.6 days)
    Half-Life from Model Lake : 1.739E+005  hours   (7245 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.119           4.17         1000       
   Water     15.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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