ChemSpider 2D Image | Butyl 3-butoxypropanoate | C11H22O3

Butyl 3-butoxypropanoate

  • Molecular FormulaC11H22O3
  • Average mass202.291 Da
  • Monoisotopic mass202.156891 Da
  • ChemSpider ID308552

More details:






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

3-Butoxypropanoate de butyle [French] [ACD/IUPAC Name]
Butyl 3-butoxypropanoate [ACD/IUPAC Name]
Butyl-3-butoxypropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-butoxy-, butyl ester [ACD/Index Name]
14144-48-0 [RN]
3-Butoxypropanoic acid butyl ester

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

NSC406516 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 267.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 92.1±11.4 °C
Index of Refraction: 1.427
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.15
ACD/KOC (pH 5.5): 1221.52
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.15
ACD/KOC (pH 7.4): 1221.52
Polar Surface Area: 36 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 220.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0296  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  106.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  800 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.99 mg/L
    Wat Sol (Exper. database match) =  800.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-005  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.377E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -3.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6949
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4803  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3132  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8517
   Biowin6 (MITI Non-Linear Model):   0.9241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1640
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 6.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  4.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  3.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9332 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.8
      Log Koc:  1.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.621E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.166  days   
  Kb Half-Life at pH 7:       3.317  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.645 (BCF = 44.14)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      439.7  hours   (18.32 days)
    Half-Life from Model Lake :       4916  hours   (204.9 days)

 Removal In Wastewater Treatment:
    Total removal:               6.24  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            10.3         1000       
   Water     27.6            208          1000       
   Soil      70.6            416          1000       
   Sediment  0.378           1.87e+003    0          
     Persistence Time: 284 hr




                    

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