ChemSpider 2D Image | 1,4-Diacetoxy-2-butyne | C8H10O4

1,4-Diacetoxy-2-butyne

  • Molecular FormulaC8H10O4
  • Average mass170.163 Da
  • Monoisotopic mass170.057907 Da
  • ChemSpider ID66698

More details:






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

1,4-Diacetoxy-2-butyne
1573-17-7 [RN]
216-394-4 [EINECS]
2-Butin-1,4-diyl-diacetat [German] [ACD/IUPAC Name]
2-Butyne-1,4-diol diacetate
2-Butyne-1,4-diol, 1,4-diacetate
2-Butyne-1,4-diol, diacetate [ACD/Index Name]
2-Butyne-1,4-diyl diacetate [ACD/IUPAC Name]
4-(acetyloxy)but-2-yn-1-yl acetate
But-2-yne-1,4-diyl diacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-26931 [DBID]
B103268_ALDRICH [DBID]
ghl.PDMitscherleg0.686 [DBID]
NSC 76565 [DBID]
NSC76565 [DBID]
ZINC01707946 [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: 238.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 114.1±21.6 °C
Index of Refraction: 1.452
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.52
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.52
Polar Surface Area: 53 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 150.9±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.334  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.639e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -5.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0149
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1035  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9930
   Biowin6 (MITI Non-Linear Model):   0.9678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0726
 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):  40.8 Pa (0.306 mm Hg)
  Log Koa (Koawin est  ): 6.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-008 
       Octanol/air (Koa) model:  4.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.88E-006 
       Octanol/air (Koa) model:  3.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0731 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.27E-006 (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 :  9.273E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.762  hours  
  Kb Half-Life at pH 7:       8.651  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+004  hours   (522.6 days)
    Half-Life from Model Lake : 1.369E+005  hours   (5706 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.617           8.53         1000       
   Water     41.8            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 427 hr




                    

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