ChemSpider 2D Image | 2-(Pentyloxy)ethanol | C7H16O2

2-(Pentyloxy)ethanol

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID455353

More details:






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

2-(Pentyloxy)ethanol [ACD/IUPAC Name]
2-(Pentyloxy)ethanol [German] [ACD/IUPAC Name]
2-(Pentyloxy)éthanol [French] [ACD/IUPAC Name]
6196-58-3 [RN]
Ethanol, 2-(pentyloxy)- [ACD/Index Name]
Ethylene glycol monopentyl ether
[6196-58-3] [RN]
2-(Pentyloxy)ethan-1-ol
2-pentoxyethanol
C5E1
More...

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

03825_FLUKA [DBID]
HSDB 90 [DBID]
ZINC02555267 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      983.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 6196583; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
    • Retention Index (Linear):

      1060.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5.5 K/min; Start T: 50 C; End T: 350 C; CAS no: 6196583; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Komarek, K.; Richter, P.; Hoffmann, J., Capillary gas chromatography of n-butyl and isobutyl-, n-amyl and isoamyl polyethylene glycol ethers and their derivatives, J. Chromatogr. A, 800, 1998, 305-315.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.4±6.0 kJ/mol
Flash Point: 57.6±6.3 °C
Index of Refraction: 1.424
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.06
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.06
Polar Surface Area: 29 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 148.0±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0676  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.644e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.227E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6044
   Biowin2 (Non-Linear Model)     :   0.6600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3567  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7783
   Biowin6 (MITI Non-Linear Model):   0.9005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  8.11 Pa (0.0608 mm Hg)
  Log Koa (Koawin est  ): 6.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-007 
       Octanol/air (Koa) model:  5.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-005 
       Mackay model           :  2.96E-005 
       Octanol/air (Koa) model:  4.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9265 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538
      Log Koc:  0.187 

 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 = 0.114 (BCF = 1.301)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.29E+004  hours   (954.1 days)
    Half-Life from Model Lake : 2.499E+005  hours   (1.041E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            10.3         1000       
   Water     33.9            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0648          1.87e+003    0          
     Persistence Time: 328 hr




                    

Click to predict properties on the Chemicalize site






Advertisement