ChemSpider 2D Image | TZ3500000 | C6H12O2

TZ3500000

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID18763

More details:






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

Isopropyl glycidyl ether
2-(Isopropoxymethyl)oxiran [German] [ACD/IUPAC Name]
2-(Isopropoxymethyl)oxirane [ACD/IUPAC Name]
2-(Isopropoxyméthyl)oxirane [French] [ACD/IUPAC Name]
2,3-Epoxypropyl isopropyl ether
2-[(1-methylethoxy)methyl]oxirane
2-[(propan-2-yloxy)methyl]oxirane
223-672-9 [EINECS]
4016-14-2 [RN]
Glycidyl Isopropyl Ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

103028 [DBID]
1V3116630G [DBID]
MFCD00005139 [DBID]
UNII:1V3116630G [DBID]
291463_ALDRICH [DBID]
50039_FLUKA [DBID]
AI3-52929 [DBID]
BRN 0103028 [DBID]
CCRIS 2631 [DBID]
HSDB 4302 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 131.0±0.0 °C at 760 mmHg
Vapour Pressure: 11.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.17
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.17
Polar Surface Area: 22 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 121.6±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.761e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9771e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-006  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.656E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -3.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0025
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4012
   Biowin6 (MITI Non-Linear Model):   0.3621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0580
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 4.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  6.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  4.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6746 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285
      Log Koc:  0.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.507E-003  L/mol-sec
  Ka Half-Life at pH 7:      87.596  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      192.9  hours   (8.037 days)
    Half-Life from Model Lake :       2195  hours   (91.45 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            13           1000       
   Water     46.4            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 343 hr




                    

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