ChemSpider 2D Image | (2S,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0~1,10~.0~2,7~]hexadecan-13-ol | C20H34O3

(2S,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID119001

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol [ACD/IUPAC Name]
(2S,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol [German] [ACD/IUPAC Name]
(2S,6R,7R,10S,12R,13R)-6,13-Bis(hydroxyméthyl)-2,6-diméthyltétracyclo[10.3.1.01,10.02,7]hexadécan-13-ol [French] [ACD/IUPAC Name]
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-9-hydroxy-4,11b-dimethyl-, (4R,4aR,6aS,8R,9R,11bS)- [ACD/Index Name]
3-Deoxyaphidicolin
8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimethanol, tetradecahydro-9-hydroxy-4,11b-dimethyl-, (4R-(4α,4aα,6aβ,8β,9β,11aβ,11bβ))-
85483-00-7 [RN]
  • References
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3723
      Cell process/DNA / RNA & protein synthesis Hello Bio HB3723
      Inhibitor of eukaryotic DNA synthesis. Mycotoxin. Phytotoxic and cytotoxic agent. Specific inhibitor of DNA polymerase alpha. Hello Bio HB3723
      Specific DNA polymerase α inhibitor Hello Bio HB3723

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 210.2±13.6 °C
Index of Refraction: 1.569
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.13
ACD/KOC (pH 5.5): 2152.61
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.13
ACD/KOC (pH 7.4): 2152.61
Polar Surface Area: 61 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 278.0±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  6.359
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-008  atm-m3/mole
   Group Method:   1.81E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.511E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -5.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1758
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9580  (months      )
   Biowin4 (Primary Survey Model) :   3.0276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6600
   Biowin6 (MITI Non-Linear Model):   0.3678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3042
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 9.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  0.000993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9087 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2218
      Log Koc:  3.346 

 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 = 2.143 (BCF = 139.1)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+004  hours   (1480 days)
    Half-Life from Model Lake : 3.877E+005  hours   (1.615E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.112           5.72         1000       
   Water     12.6            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.75            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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