ChemSpider 2D Image | 1-Propoxypentane | C8H18O

1-Propoxypentane

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID123832

More details:

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

1-Propoxypentan [German] [ACD/IUPAC Name]
1-Propoxypentane [ACD/IUPAC Name]
1-Propoxypentane [French] [ACD/IUPAC Name]
Ether, pentyl propyl
Pentane, 1-propoxy- [ACD/Index Name]
Pentyl propyl ether
18641-82-2 [RN]
Propylpentyl ether

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

Density: 0.8±0.1 g/cm3
Boiling Point: 142.2±3.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 30.8±5.7 °C
Index of Refraction: 1.404
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.31
ACD/KOC (pH 5.5): 1335.63
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.31
ACD/KOC (pH 7.4): 1335.63
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 167.0±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) =  3.01
    Log Kow (Exper. database match) =  3.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95.2 deg C
    BP  (exp database):  140.2 deg C
    VP  (exp database):  6.01E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  166.5
       log Kow used: 3.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.12 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 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:   3.62E-003  atm-m3/mole
   Exper Database: 6.00E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.130E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (exp database)
  Log Kaw used:  -0.610  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.820
      Log Koa (experimental database):  3.890

 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)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.7815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2579
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  801 Pa (6.01 mm Hg)
  Log Koa (Exp database): 3.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-009 
       Octanol/air (Koa) model:  1.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-007 
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  1.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2019 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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 = 1.772 (BCF = 59.12)
       log Kow used: 3.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.006 atm-m3/mole  (Henry experimental database)
    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:              71.49  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     5.05  percent
    Total to Air:               66.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.78            8.91         1000       
   Water     30.4            360          1000       
   Soil      65              720          1000       
   Sediment  0.759           3.24e+003    0          
     Persistence Time: 207 hr

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