ChemSpider 2D Image | (-)-Brucine | C23H26N2O4

(-)-Brucine

  • Molecular FormulaC23H26N2O4
  • Average mass394.464 Da
  • Monoisotopic mass394.189270 Da
  • ChemSpider ID390579
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(-)-Brucine
(13ξ)-2,3-Dimethoxystrychnidin-10-one [ACD/IUPAC Name]
2,3-Dimethoxystrychnidin-10-on [German] [ACD/IUPAC Name]
2,3-Dimethoxystrychnidin-10-one [ACD/IUPAC Name]
2,3-Diméthoxystrychnidin-10-one [French] [ACD/IUPAC Name]
2,3-Dimethoxystrychnine
Brucin [German]
brucina [Portuguese]
Brucina [Italian]
Brucine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 307 [DBID]
UN 1570 [DBID]
CCRIS 4754 [DBID]
399027_ALDRICH [DBID]
AIDS002665 [DBID]
AIDS-002665 [DBID]
C09084 [DBID]
MLS000515808 [DBID]
nchembio.2007.55-comp3 [DBID]
NSC123394 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.1±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.15
Polar Surface Area: 51 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 278.3±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) =  1.49
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    MP  (exp database):  178 deg C
    Subcooled liquid VP: 1.22E-008 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):  482.3
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3200 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.88 mg/L
    Wat Sol (Exper. database match) =  3200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.368E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -14.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2972
   Biowin2 (Non-Linear Model)     :   0.0584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2440
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9885
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.5452 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.032 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  666.1
      Log Koc:  2.824 

 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: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.564E+012  hours   (2.318E+011 days)
    Half-Life from Model Lake :  6.07E+013  hours   (2.529E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.01e-008       0.342        1000       
   Water     47.4            4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.69e+003 hr




                    

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