ChemSpider 2D Image | 8',10,11-Trimethoxytubulosan | C30H39N3O3

8',10,11-Trimethoxytubulosan

  • Molecular FormulaC30H39N3O3
  • Average mass489.649 Da
  • Monoisotopic mass489.299133 Da
  • ChemSpider ID246692

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2H-Benzo[a]quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-6-methoxy-1H-pyrido[3,4-b]indol-1-yl]methyl]-, (2S,3R,11bS)- [ACD/Index Name]
5263-31-0 [RN]
8',10,11-Trimethoxytubulosan [ACD/IUPAC Name]
8',10,11-Trimethoxytubulosan [German] [ACD/IUPAC Name]
8',10,11-Triméthoxytubulosan [French] [ACD/IUPAC Name]
tubulosan, 8',10,11-trimethoxy-
(-)-O-Methyltubulosine
O-methyltubulosine
Tubulosan, 8',10, 11-trimethoxy-
TUBULOSINE, O-METHYL
More...

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

EC2567JY2T [DBID]
NSC131548 [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: 654.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.3±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 6.93
Polar Surface Area: 59 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 399.0±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.65E-011 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):  0.306
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.843E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -16.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9681
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5627  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0960
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8494
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 21.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  6.84E+008 
   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 = 417.2053 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.459 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.226E+008
      Log Koc:  8.088 

 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 = 3.306 (BCF = 2025)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.321E+014  hours   (3.884E+013 days)
    Half-Life from Model Lake : 1.017E+016  hours   (4.237E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       1.93e-007       0.615        1000       
   Water     2.54            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 1e+004 hr

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