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ChemSpider 2D Image | 2-(12-Tridecen-1-yl)furan | C17H28O

2-(12-Tridecen-1-yl)furan

  • Molecular FormulaC17H28O
  • Average mass248.404 Da
  • Monoisotopic mass248.214020 Da
  • ChemSpider ID5257116

More details:

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

2-(12-Tridecen-1-yl)furan [German] [ACD/IUPAC Name]
2-(12-Tridecen-1-yl)furan [ACD/IUPAC Name]
2-(12-Tridécén-1-yl)furane [French] [ACD/IUPAC Name]
25346-24-1 [RN]
Furan, 2-(12-tridecen-1-yl)- [ACD/Index Name]
2-(tridec-12-en-1-yl)furan
4-((8-Phenyloctyl)oxy)-m-anisidine
AVOCADENOFURAN

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

SDCCGMLS-0066904.P001 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 319.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 137.9±6.1 °C
Index of Refraction: 1.471
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41285.82
ACD/KOC (pH 5.5): 70076.66
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41285.82
ACD/KOC (pH 7.4): 70076.66
Polar Surface Area: 13 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 281.7±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000394  (Modified Grain method)
    Subcooled liquid VP: 0.000949 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):  0.006844
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  0.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6840
   Biowin2 (Non-Linear Model)     :   0.5146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.4927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4673
 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):  0.127 Pa (0.000949 mm Hg)
  Log Koa (Koawin est  ): 6.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-005 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000856 
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9514 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.359E+005
      Log Koc:  5.373 

 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 = 2.396 (BCF = 249.2)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.615  hours
    Half-Life from Model Lake :      149.8  hours   (6.241 days)

 Removal In Wastewater Treatment:
    Total removal:              94.29  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.56  percent
    Total to Air:                1.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0263          1.68         1000       
   Water     1.95            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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