ChemSpider 2D Image | 4-Butoxy-1-butanol | C8H18O2

4-Butoxy-1-butanol

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID18947

More details:






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

1-Butanol, 4-butoxy- [ACD/Index Name]
4161-24-4 [RN]
4-Butoxy-1-butanol [ACD/IUPAC Name]
4-Butoxy-1-butanol [German] [ACD/IUPAC Name]
4-Butoxy-1-butanol [French] [ACD/IUPAC Name]
4-butoxybutan-1-ol
1,4-Tetrabutyleneglycol monobutyl ether
4-Butoxybutanol
4-butoxybutyl alcohol
BUTANOL, BUTOXY-
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1135 (estimated with error: 89) NIST Spectra mainlib_4282, replib_21344
    • Retention Index (Normal Alkane):

      1592 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) =>5C/min =>110C =>10C/min =>240C (10min); CAS no: 4161244; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Kandylis, P.; Panas, P.; Dooley, J.S.G.; Nigam, P.; Koutinas, A.A., Evaluation of freeze-dried kefir coculture as starter in feta-type cheese production, Appl. Environ. Microbiol., 72(9), 2006, 6124-6135.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.0±6.0 kJ/mol
Flash Point: 62.5±6.3 °C
Index of Refraction: 1.429
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 131.36
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.39
ACD/KOC (pH 7.4): 131.36
Polar Surface Area: 29 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 164.5±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) =  1.55
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0454  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45.1 deg C
    BP  (exp database):  208 deg C
    VP  (exp database):  1.55E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6577
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9900 mg/L (20 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16207 mg/L
    Wat Sol (Exper. database match) =  9900.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-007  atm-m3/mole
   Group Method:   4.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5977
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3257  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7860
   Biowin6 (MITI Non-Linear Model):   0.9026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4962
 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):  20.7 Pa (0.155 mm Hg)
  Log Koa (Koawin est  ): 7.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  2.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-006 
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  0.000201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9474 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.706E+004  hours   (710.9 days)
    Half-Life from Model Lake : 1.862E+005  hours   (7759 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.678           8.87         1000       
   Water     28.1            208          1000       
   Soil      71.1            416          1000       
   Sediment  0.0791          1.87e+003    0          
     Persistence Time: 333 hr




                    

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