ChemSpider 2D Image | (1R,2S,4R,5R,8R,9S,11S)-2-{[(6-Deoxy-4-O-methyl-beta-D-altropyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridecane-1-carboxylic acid | C27H42O8

(1R,2S,4R,5R,8R,9S,11S)-2-{[(6-Deoxy-4-O-methyl-β-D-altropyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylic acid

  • Molecular FormulaC27H42O8
  • Average mass494.618 Da
  • Monoisotopic mass494.287964 Da
  • ChemSpider ID394398
  • defined stereocentres - 11 of 13 defined stereocentres


More details:






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

(1R,2S,4R,5R,8R,9S,11S)-2-{[(6-Deoxy-4-O-methyl-β-D-altropyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylic acid [ACD/IUPAC Name]
(1R,2S,4R,5R,8R,9S,11S)-2-{[(6-Desoxy-4-O-methyl-β-D-altropyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridecan-1-carbonsäure [German] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[(6-deoxy-4-O-methyl-β-D-altropyranosyl)oxy]methyl]-4-formyldecahydro-7-methyl-3-(1-methylethyl)-, (1S,3aR,4S,4aR,7R,7aR,8aS)- [ACD/Index Name]
Acide (1R,2S,4R,5R,8R,9S,11S)-2-{[(6-désoxy-4-O-méthyl-β-D-altropyranosyl)oxy]méthyl}-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridécane-1-carboxylique [French] [ACD/IUPAC Name]
[1R-(1α,3Aβ,4β,4Aβ,7β,7Aα,8Aβ)]8A-[(6-DEOXY-4-O-METHYL-β-D-ALTROPYRANOSYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7-METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)-CARBOXYLIC ACID

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 203.3±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 41.29
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 388.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-016  (Modified Grain method)
    Subcooled liquid VP: 4.83E-014 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):  0.2777
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1472 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -18.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4070
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1506  (months      )
   Biowin4 (Primary Survey Model) :   3.4857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5866
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1068
 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):  6.44E-012 Pa (4.83E-014 mm Hg)
  Log Koa (Koawin est  ): 23.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+005 
       Octanol/air (Koa) model:  4.35E+010 
   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 = 116.4882 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   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    :  10
      Log Koc:  1.000 

 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: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.98E+017  hours   (1.242E+016 days)
    Half-Life from Model Lake : 3.251E+018  hours   (1.354E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       6.22e-007       2.2          1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr




                    

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