ChemSpider 2D Image | (1aS,2S,3R,6R,7aR)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one | C16H22O4

(1aS,2S,3R,6R,7aR)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID8835582

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1aS,2S,3R,6R,7aR)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one [ACD/IUPAC Name]
Spiro[cyclopropane-1,5'-[5H]cycloprop[c]inden]-7'(6'H)-one, 1',1'a,2',3'-tetrahydro-3',6'-dihydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl-, (1a'S,2'S,3'R,6'R,7a'R)- [ACD/Index Name]
(2S,3R,6R,7aR)-3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-spiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 258.7±25.2 °C
Index of Refraction: 1.631
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.07
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.07
Polar Surface Area: 78 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 202.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  713.6
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4680.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -6.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2036
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0330  (months      )
   Biowin4 (Primary Survey Model) :   3.0691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7292
   Biowin6 (MITI Non-Linear Model):   0.4666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1211
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 7.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.000983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9123 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.92
      Log Koc:  1.228 

 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 = 0.527 (BCF = 3.364)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.141E+004  hours   (2142 days)
    Half-Life from Model Lake :  5.61E+005  hours   (2.338E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0673          1.35         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 925 hr

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