ChemSpider 2D Image | (1R,2S,2'S,4R)-2'-Isopropyl-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,4'-[1,3]dioxane] | C16H28O2

(1R,2S,2'S,4R)-2'-Isopropyl-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,4'-[1,3]dioxane]

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID9218420
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2S,2'S,4R)-2'-Isopropyl-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,4'-[1,3]dioxane] [ACD/IUPAC Name]
Spiro[bicyclo[2.2.1]heptane-2,4'-[1,3]dioxane], 1,7,7-trimethyl-2'-(1-methylethyl)-, (1R,2S,2'S,4R)- [ACD/Index Name]
188199-50-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 101.2±12.3 °C
Index of Refraction: 1.496
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1094.46
ACD/KOC (pH 5.5): 5212.67
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1094.46
ACD/KOC (pH 7.4): 5212.67
Polar Surface Area: 18 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 33.7±5.0 dyne/cm
Molar Volume: 251.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00243  (Modified Grain method)
    Subcooled liquid VP: 0.00728 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):  1.343
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6191
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9877  (months      )
   Biowin4 (Primary Survey Model) :   3.0038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2419
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7660
 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):  0.971 Pa (0.00728 mm Hg)
  Log Koa (Koawin est  ): 7.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  3.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  0.000255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2661 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331.8
      Log Koc:  2.521 

 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 = 3.116 (BCF = 1307)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.029  hours
    Half-Life from Model Lake :      209.9  hours   (8.746 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    74.86  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           7.08         1000       
   Water     6.77            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 1.86e+003 hr




                    

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