ChemSpider 2D Image | tubulosine | C29H37N3O3

tubulosine

  • Molecular FormulaC29H37N3O3
  • Average mass475.622 Da
  • Monoisotopic mass475.283478 Da
  • ChemSpider ID65281
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
10,11-Dimethoxytubulosan-8'-ol [ACD/IUPAC Name]
10,11-Dimethoxytubulosan-8'-ol [German] [ACD/IUPAC Name]
10,11-Diméthoxytubulosan-8'-ol [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indol-6-ol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-, (1R)- [ACD/Index Name]
2632-29-3 [RN]
Tubulosan-8'-ol, 10,11-dimethoxy-
tubulosine
(1R)-1-[[(2S,3R,11bS)-3-Ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
(1R)-1-{[(2S,3R,11BS)-3-ETHYL-9,10-DIMETHOXY-1H,2H,3H,4H,6H,7H,11BH-PYRIDO[2,1-A]ISOQUINOLIN-2-YL]METHYL}-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOL-6-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

112A6Z7SN5 [DBID]
AIDS003048 [DBID]
AIDS-003048 [DBID]
C09248 [DBID]
CHEBI:9775 [DBID]
nchembio.2007.59-comp21 [DBID]
NCI60_000694 [DBID]
NCIStruc1_001471 [DBID]
NCIStruc2_001820 [DBID]
NSC 131547 [DBID]
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  • Miscellaneous

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 357.7±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 138.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.42
Polar Surface Area: 70 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 374.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-016  (Modified Grain method)
    Subcooled liquid VP: 5.46E-013 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):  4.309
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85291 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 :   2.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -19.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.8457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1857
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8672
 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):  7.28E-011 Pa (5.46E-013 mm Hg)
  Log Koa (Koawin est  ): 23.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E+004 
       Octanol/air (Koa) model:  1.07E+011 
   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 = 416.5157 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.489 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    :  6.343E+007
      Log Koc:  7.802 

 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 = 2.874 (BCF = 748.8)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.233E+017  hours   (2.18E+016 days)
    Half-Life from Model Lake : 5.709E+018  hours   (2.379E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.21e-008       0.616        1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.77e+003 hr




                    

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