ChemSpider 2D Image | 1860782 | C12H26O5

1860782

  • Molecular FormulaC12H26O5
  • Average mass250.332 Da
  • Monoisotopic mass250.178024 Da
  • ChemSpider ID81280

More details:






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

1,3-Propanediol, 2,2'-(oxybis(methylene))bis(2-ethyl-
1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-ethyl- [ACD/Index Name]
1860782
2,2'-(Oxybis(methylene))bis(2-ethylpropane-1,3-diol)
2,2'-(oxydimethanediyl)bis(2-ethylpropane-1,3-diol)
2,2'-(Oxydimethylen)bis(2-ethyl-1,3-propandiol) [German] [ACD/IUPAC Name]
2,2'-(Oxydiméthylène)bis(2-éthyl-1,3-propanediol) [French] [ACD/IUPAC Name]
2,2'-[Oxybis(methylene)]bis(2-ethyl-1,3-propanediol) [ACD/IUPAC Name]
2,2'-[Oxybis(methylene)]bis(2-ethylpropane-1,3-diol)
2,2'-Oxybis(methylene)bis(2-ethyl-1,3-propanediol)
More...

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

53E6MN32Z5 [DBID]
416134_ALDRICH [DBID]
UNII:53E6MN32Z5 [DBID]
UNII-53E6MN32Z5 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 435.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 217.2±27.3 °C
Index of Refraction: 1.499
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.17
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.17
Polar Surface Area: 90 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 223.1±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-009  (Modified Grain method)
    MP  (exp database):  109.5 deg C
    BP  (exp database):  215 @ 4 mm Hg deg C
    Subcooled liquid VP: 2.41E-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):  9.275e+004
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   3.62E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5481
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1448
   Biowin6 (MITI Non-Linear Model):   0.9701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 8.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  4.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.00364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2913 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.536E+007  hours   (1.473E+006 days)
    Half-Life from Model Lake : 3.857E+008  hours   (1.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0101          7.71         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

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