ChemSpider 2D Image | 2,2'-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)di(2-propanol) | C11H22O4

2,2'-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)di(2-propanol)

  • Molecular FormulaC11H22O4
  • Average mass218.290 Da
  • Monoisotopic mass218.151810 Da
  • ChemSpider ID337410

More details:

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

2-(5-(1-HYDROXY-1-METHYL-ETHYL)-2,2-DIMETHYL-(1,3)DIOXOLAN-4-YL)-PROPAN-2-OL
2,2'-(2,2-Dimethyl-1,3-dioxolan-4,5-diyl)di(2-propanol) [German] [ACD/IUPAC Name]
2,2'-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)di(2-propanol) [ACD/IUPAC Name]
2,2'-(2,2-Diméthyl-1,3-dioxolane-4,5-diyl)di(2-propanol) [French] [ACD/IUPAC Name]
2,2'-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)dipropan-2-ol (non-preferred name)
2-[5-(1-Hydroxy-1-methylethyl)-2,2-dimethyl[1,3]dioxolan-4-yl]propan-2-ol
2-[5-(1-Hydroxy-1-methyl-ethyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]-propan-2-ol
MFCD00230142 [MDL number]
2-[5-(1-hydroxy-1-methylethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propanol
2-[5-(1-hydroxy-isopropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-536/31403011 [DBID]
AIDS144262 [DBID]
AIDS-144262 [DBID]
NCI60_023130 [DBID]
NSC666467 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.3±6.0 kJ/mol
Flash Point: 133.4±20.4 °C
Index of Refraction: 1.467
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 136.04
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 136.04
Polar Surface Area: 59 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 203.7±3.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  92.14
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5313e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -7.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6029
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0631  (months      )
   Biowin4 (Primary Survey Model) :   3.0530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0796
 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):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 10.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.0218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0987 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00794 (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 = 1.627 (BCF = 42.41)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.004E+006  hours   (1.252E+005 days)
    Half-Life from Model Lake : 3.277E+007  hours   (1.365E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00145         3.46         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.281           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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