ChemSpider 2D Image | 1750713 | C12H26O3

1750713

  • Molecular FormulaC12H26O3
  • Average mass218.333 Da
  • Monoisotopic mass218.188202 Da
  • ChemSpider ID13881964

More details:






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

1-[2-(2-Butoxyethoxy)ethoxy]butan [German] [ACD/IUPAC Name]
1-[2-(2-Butoxyethoxy)ethoxy]butane [ACD/IUPAC Name]
1-[2-(2-Butoxyéthoxy)éthoxy]butane [French] [ACD/IUPAC Name]
112-73-2 [RN]
1750713
204-001-9 [EINECS]
2-Butoxyethyl ether
bis(2-butoxyethyl) ether
Butane, 1,1'-[oxybis(2,1-ethanediyloxy)]bis- [ACD/Index Name]
Dibutyldiglycol
More...

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

F8P3DHG73Z [DBID]
205621_ALDRICH [DBID]
AI3-19430 [DBID]
BRN 1699259 [DBID]
BRN 1750713 [DBID]
NCGC00091264-01 [DBID]
UNII:F8P3DHG73Z [DBID]
UNII-F8P3DHG73Z [DBID]
ZINC02041048 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 117.2±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.19
ACD/KOC (pH 5.5): 480.88
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.19
ACD/KOC (pH 7.4): 480.88
Polar Surface Area: 28 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 245.7±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) =  2.46
    Log Kow (Exper. database match) =  1.92
       Exper. Ref:  Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0325  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60 deg C
    BP  (exp database):  256 deg C
    VP  (exp database):  2.61E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  805.3
       log Kow used: 1.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L (20 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2508.4 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-006  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
   Exper Database: 2.50E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (exp database)
  Log Kaw used:  -3.991  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1816
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2873  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5620
   Biowin6 (MITI Non-Linear Model):   0.5584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4704
 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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 5.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7207 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5E-005 (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 = 0.778 (BCF = 6.003)
       log Kow used: 1.92 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      347.6  hours   (14.48 days)
    Half-Life from Model Lake :       3915  hours   (163.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.858           4.87         1000       
   Water     32.8            208          1000       
   Soil      66.2            416          1000       
   Sediment  0.0973          1.87e+003    0          
     Persistence Time: 261 hr




                    

Click to predict properties on the Chemicalize site






Advertisement