ChemSpider 2D Image | (1R,2R,3S,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0~1,6~.0~7,13~.0~10,14~]pentadec-12-yl 1H-pyrrole-2-carboxylate | C25H35NO9

(1R,2R,3S,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-pyrrole-2-carboxylate

  • Molecular FormulaC25H35NO9
  • Average mass493.547 Da
  • Monoisotopic mass493.231171 Da
  • ChemSpider ID2297562

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2R,3S,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(1R,2R,3S,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylate de (1R,2R,3S,6S,7S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-triméthyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadéc-12-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6aR,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.40
ACD/KOC (pH 5.5): 428.86
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.38
ACD/KOC (pH 7.4): 428.59
Polar Surface Area: 173 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 87.4±5.0 dyne/cm
Molar Volume: 316.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-018  (Modified Grain method)
    Subcooled liquid VP: 9.79E-016 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):  25.39
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.757E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -19.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9733
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2568  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3636
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8821
 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):  1.31E-013 Pa (9.79E-016 mm Hg)
  Log Koa (Koawin est  ): 21.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+007 
       Octanol/air (Koa) model:  6E+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 = 179.9747 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   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    :  3374
      Log Koc:  3.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.645 (BCF = 4.414)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+018  hours   (9.626E+016 days)
    Half-Life from Model Lake :  2.52E+019  hours   (1.05E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       5.45e-006       1.43         1000       
   Water     30.5            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.44e+003 hr

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