ChemSpider 2D Image | [(3aR,4R,6aS)-2,2,6-Trimethyl-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol | C9H15NO3

[(3aR,4R,6aS)-2,2,6-Trimethyl-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

  • Molecular FormulaC9H15NO3
  • Average mass185.220 Da
  • Monoisotopic mass185.105194 Da
  • ChemSpider ID10033084

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(3aR,4R,6aS)-2,2,6-Trimethyl-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol [ACD/IUPAC Name]
[(3aR,4R,6aS)-2,2,6-Trimethyl-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol [German] [ACD/IUPAC Name]
[(3aR,4R,6aS)-2,2,6-Triméthyl-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]méthanol [French] [ACD/IUPAC Name]
4H-1,3-Dioxolo[4,5-c]pyrrole-4-methanol, 3a,6a-dihydro-2,2,6-trimethyl-, (3aR,4R,6aS)- [ACD/Index Name]
909703-52-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 278.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.0±6.0 kJ/mol
Flash Point: 122.0±27.3 °C
Index of Refraction: 1.574
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 41.34
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.50
ACD/KOC (pH 7.4): 159.27
Polar Surface Area: 51 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 138.1±7.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
    Subcooled liquid VP: 0.000394 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):  2107
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5396.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -8.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0606
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.1775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0257
 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):  0.0525 Pa (0.000394 mm Hg)
  Log Koa (Koawin est  ): 10.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-005 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00206 
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8252 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0033 (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 = 0.555 (BCF = 3.587)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.156E+006  hours   (3.398E+005 days)
    Half-Life from Model Lake : 8.897E+007  hours   (3.707E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00107         11.8         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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