ChemSpider 2D Image | furan, 2-(1-pentenyl)- | C9H12O

furan, 2-(1-pentenyl)-

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID4520881

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(1-Pentenyl)furan, trans-
2-[(1E)-1-Penten-1-yl]furan [ACD/IUPAC Name]
2-[(1E)-1-Penten-1-yl]furan [German] [ACD/IUPAC Name]
2-[(1E)-1-Pentén-1-yl]furane [French] [ACD/IUPAC Name]
2-[(1E)-1-Pentenyl]furan
furan, 2-(1-pentenyl)-
Furan, 2-(1-pentenyl)-, (E)-
Furan, 2-[(1E)-1-penten-1-yl]- [ACD/Index Name]
trans-2-(1-Pentenyl)furan
1-(2-Furanyl)-1-pentene
More...

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 178.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 53.2±5.6 °C
Index of Refraction: 1.510
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.85
ACD/KOC (pH 5.5): 1732.28
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.85
ACD/KOC (pH 7.4): 1732.28
Polar Surface Area: 13 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 146.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.877  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  65.09
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.415E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -0.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4432
   Biowin6 (MITI Non-Linear Model):   0.4725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0574
 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):  106 Pa (0.798 mm Hg)
  Log Koa (Koawin est  ): 4.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-008 
       Octanol/air (Koa) model:  3.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  2.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9412 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.5412 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.64E-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 = 2.118 (BCF = 131.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00762 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.281  hours
    Half-Life from Model Lake :      111.8  hours   (4.659 days)

 Removal In Wastewater Treatment:
    Total removal:              77.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    11.44  percent
    Total to Air:               65.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.521           1.6          1000       
   Water     23.2            360          1000       
   Soil      74.8            720          1000       
   Sediment  1.43            3.24e+003    0          
     Persistence Time: 269 hr

Click to predict properties on the Chemicalize site


Advertisement