ChemSpider 2D Image | (1S,5R,6S,7S,11S)-11-(Acetoxymethyl)-3,3,7-trimethyl-2,4,8-trioxatricyclo[5.3.1.0~1,5~]undec-6-yl acetate | C16H24O7

(1S,5R,6S,7S,11S)-11-(Acetoxymethyl)-3,3,7-trimethyl-2,4,8-trioxatricyclo[5.3.1.01,5]undec-6-yl acetate

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID8791607

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,5R,6S,7S,11S)-11-(Acetoxymethyl)-3,3,7-trimethyl-2,4,8-trioxatricyclo[5.3.1.01,5]undec-6-yl acetate [ACD/IUPAC Name]
(1S,5R,6S,7S,11S)-11-(Acetoxymethyl)-3,3,7-trimethyl-2,4,8-trioxatricyclo[5.3.1.01,5]undec-6-yl-acetat [German] [ACD/IUPAC Name]
7H-3a,7-Methano-1,3-dioxolo[4,5-d]oxepin-9-methanol, 8-(acetyloxy)tetrahydro-2,2,7-trimethyl-, acetate, (3aS,7S,8S,8aR,9S)- [ACD/Index Name]
Acétate de (1S,5R,6S,7S,11S)-11-(acétoxyméthyl)-3,3,7-triméthyl-2,4,8-trioxatricyclo[5.3.1.01,5]undéc-6-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 170.7±27.9 °C
Index of Refraction: 1.510
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.88
ACD/KOC (pH 5.5): 337.32
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.88
ACD/KOC (pH 7.4): 337.32
Polar Surface Area: 80 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 263.7±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  822.1
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2502.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6543
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0916  (months      )
   Biowin4 (Primary Survey Model) :   3.3424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7582
   Biowin6 (MITI Non-Linear Model):   0.3602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0882
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 12.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9269 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00851 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.613E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.718  days   
  Kb Half-Life at pH 7:       1.361  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.208 (BCF = 1.614)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+009  hours   (1.267E+008 days)
    Half-Life from Model Lake : 3.316E+010  hours   (1.382E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.57e-006       3.67         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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