ChemSpider 2D Image | 2-(1,3-Pentadiyn-1-yl)furan | C9H6O

2-(1,3-Pentadiyn-1-yl)furan

  • Molecular FormulaC9H6O
  • Average mass130.143 Da
  • Monoisotopic mass130.041870 Da
  • ChemSpider ID9889905

More details:

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

2-(1,3-Pentadiin-1-yl)furan [German] [ACD/IUPAC Name]
2-(1,3-Pentadiyn-1-yl)furan [ACD/IUPAC Name]
2-(1,3-Pentadiyn-1-yl)furane [French] [ACD/IUPAC Name]
Furan, 2-(1,3-pentadiyn-1-yl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 213.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 84.4±9.1 °C
Index of Refraction: 1.548
Molar Refractivity: 38.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.13
ACD/KOC (pH 5.5): 1728.47
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.13
ACD/KOC (pH 7.4): 1728.47
Polar Surface Area: 13 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 120.9±5.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Modified Grain method)
    Subcooled liquid VP: 0.258 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):  263.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.684E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -1.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.2991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.4 Pa (0.258 mm Hg)
  Log Koa (Koawin est  ): 4.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-008 
       Octanol/air (Koa) model:  9.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-006 
       Mackay model           :  6.98E-006 
       Octanol/air (Koa) model:  7.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5223 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.592 (BCF = 39.1)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000628 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.228  hours
    Half-Life from Model Lake :        120  hours   (4.998 days)

 Removal In Wastewater Treatment:
    Total removal:              25.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.76  percent
    Total to Air:               20.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           2.79         1000       
   Water     21.2            360          1000       
   Soil      77.9            720          1000       
   Sediment  0.341           3.24e+003    0          
     Persistence Time: 340 hr

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