ChemSpider 2D Image | 3-Butoxy-1-propanol | C7H16O2

3-Butoxy-1-propanol

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID74415

More details:

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

10215-33-5 [RN]
1-Propanol, 3-butoxy- [ACD/Index Name]
3-Butoxy-1-propanol [ACD/IUPAC Name]
3-Butoxy-1-propanol [German] [ACD/IUPAC Name]
3-Butoxy-1-propanol [French] [ACD/IUPAC Name]
propylene glycol n-butyl ether
[10215-33-5] [RN]
3-Butoxypropan-1-ol
591-20-8 [RN]
63716-40-5 [RN]
More...

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

BRN 1734195 [DBID]
NSC 221254 [DBID]
NSC221254 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 209.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±6.0 kJ/mol
    Flash Point: 58.9±0.0 °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: 1.22
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.13
    ACD/KOC (pH 5.5): 96.00
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.13
    ACD/KOC (pH 7.4): 96.00
    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 =  27.5343 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.662 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       0.62            9.32         1000       
   Water     34.1            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0651          1.87e+003    0          
     Persistence Time: 324 hr

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