ChemSpider 2D Image | 4-(2-Propyn-1-yloxy)-1-butyne | C7H8O

4-(2-Propyn-1-yloxy)-1-butyne

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID9215815

More details:

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

1-Butyne, 4-(2-propyn-1-yloxy)- [ACD/Index Name]
4-(2-Propin-1-yloxy)-1-butin [German] [ACD/IUPAC Name]
4-(2-Propyn-1-yloxy)-1-butyne [ACD/IUPAC Name]
4-(2-Propyn-1-yloxy)-1-butyne [French] [ACD/IUPAC Name]
[75405-46-8] [RN]
4-(Prop-2-yn-1-yloxy)but-1-yne
4-[(Prop-2-yn-1-yl)oxy]but-1-yne
4-prop-2-ynoxybut-1-yne
75405-46-8 [RN]
MFCD19982828 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 142.1±20.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 29.9±17.5 °C
Index of Refraction: 1.453
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.00
ACD/KOC (pH 5.5): 125.56
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.00
ACD/KOC (pH 7.4): 125.56
Polar Surface Area: 9 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 118.0±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.608e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6531.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.079E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -2.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3487
   Biowin2 (Non-Linear Model)     :   0.1239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5401
   Biowin6 (MITI Non-Linear Model):   0.6422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6568
 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):  1.13E+003 Pa (8.45 mm Hg)
  Log Koa (Koawin est  ): 3.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-009 
       Octanol/air (Koa) model:  1.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.62E-008 
       Mackay model           :  2.13E-007 
       Octanol/air (Koa) model:  8.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9742 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.282 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.23  hours
    Half-Life from Model Lake :      220.6  hours   (9.193 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            8.55         1000       
   Water     45.5            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 278 hr

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