ChemSpider 2D Image | 1-Isopropoxypentane | C8H18O

1-Isopropoxypentane

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID122200

More details:

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

1-Isopropoxypentan [German] [ACD/IUPAC Name]
1-Isopropoxypentane [ACD/IUPAC Name]
1-Isopropoxypentane [French] [ACD/IUPAC Name]
Ether, isopropyl pentyl
Isopropyl pentyl ether
Pentane, 1-(1-methylethoxy)- [ACD/Index Name]
1-(1-Methylethoxy)pentane
5756-37-6 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 129.9±3.0 °C at 760 mmHg
Vapour Pressure: 12.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 21.3±8.8 °C
Index of Refraction: 1.403
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.29
ACD/KOC (pH 5.5): 1222.31
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.29
ACD/KOC (pH 7.4): 1222.31
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 167.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  283
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-003  atm-m3/mole
   Group Method:   6.00E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.448E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -0.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4466
   Biowin2 (Non-Linear Model)     :   0.3950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4744
   Biowin6 (MITI Non-Linear Model):   0.5831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0395
 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):  1.52E+003 Pa (11.4 mm Hg)
  Log Koa (Koawin est  ): 3.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-009 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-008 
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  8.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9264 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.63
      Log Koc:  1.630 

 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 = 1.564 (BCF = 36.63)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.276  hours
    Half-Life from Model Lake :      109.6  hours   (4.567 days)

 Removal In Wastewater Treatment:
    Total removal:              71.00  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.10  percent
    Total to Air:               67.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.62            9.9          1000       
   Water     38.8            360          1000       
   Soil      55              720          1000       
   Sediment  0.581           3.24e+003    0          
     Persistence Time: 162 hr

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