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ChemSpider 2D Image | tsitsikammafuran | C15H18O

tsitsikammafuran

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID557345

More details:






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

3-(2-Isopropyl-5-methylbenzyl)furan [ACD/IUPAC Name]
3-(2-Isopropyl-5-methylbenzyl)furan [German] [ACD/IUPAC Name]
3-(2-Isopropyl-5-méthylbenzyl)furane [French] [ACD/IUPAC Name]
Furan, 3-[[5-methyl-2-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
tsitsikammafuran
3-(2-isopropyl-5-methyl-benzyl)-furan
321310-28-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 281.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 117.3±5.6 °C
Index of Refraction: 1.526
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4393.11
ACD/KOC (pH 5.5): 14095.80
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4393.11
ACD/KOC (pH 7.4): 14095.80
Polar Surface Area: 13 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 218.0±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00099  (Modified Grain method)
    Subcooled liquid VP: 0.00253 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):  0.584
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.780E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -1.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.8451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4706
 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):  0.337 Pa (0.00253 mm Hg)
  Log Koa (Koawin est  ): 6.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-006 
       Octanol/air (Koa) model:  2.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000321 
       Mackay model           :  0.000711 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2018 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 3.628 (BCF = 4249)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00103 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.326  hours
    Half-Life from Model Lake :      148.1  hours   (6.172 days)

 Removal In Wastewater Treatment:
    Total removal:              90.06  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    87.44  percent
    Total to Air:                1.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0878          2.15         1000       
   Water     5.04            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  40.2            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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