ChemSpider 2D Image | 1,4-Butanediyl bis(methoxyacetate) | C10H18O6

1,4-Butanediyl bis(methoxyacetate)

  • Molecular FormulaC10H18O6
  • Average mass234.246 Da
  • Monoisotopic mass234.110336 Da
  • ChemSpider ID218195

More details:

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

1,4-Butandiyl-bis(methoxyacetat) [German] [ACD/IUPAC Name]
1,4-Butanediyl bis(methoxyacetate) [ACD/IUPAC Name]
Acetic acid, 2-methoxy-, 1,4-butanediyl ester [ACD/Index Name]
Bis(méthoxyacétate) de 1,4-butanediyle [French] [ACD/IUPAC Name]
38342-44-8 [RN]
4-[(2-METHOXYACETYL)OXY]BUTYL 2-METHOXYACETATE
4834-29-1 [RN]
BUTANE-1,4-DIYL BIS(METHOXYACETATE)

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

NSC67265 [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: 299.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 127.4±23.2 °C
Index of Refraction: 1.433
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.55
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 65.55
Polar Surface Area: 71 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 213.3±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.831e+004
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8506e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-009  atm-m3/mole
   Group Method:   1.02E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -6.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2897
   Biowin2 (Non-Linear Model)     :   0.7276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9482  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0030
   Biowin6 (MITI Non-Linear Model):   0.9551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6621
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 6.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  6.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  5.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6939 E-12 cm3/molecule-sec
      Half-Life =     0.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-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]:
  Total Kb for pH > 8 at 25 deg C :  3.654E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.196  days   
  Kb Half-Life at pH 7:      21.956  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+005  hours   (5564 days)
    Half-Life from Model Lake : 1.457E+006  hours   (6.071E+004 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       0.148           22           1000       
   Water     39.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 559 hr

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