ChemSpider 2D Image | Butyl butyryllactate | C11H20O4

Butyl butyryllactate

  • Molecular FormulaC11H20O4
  • Average mass216.274 Da
  • Monoisotopic mass216.136154 Da
  • ChemSpider ID22539

More details:

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

1709603 [Beilstein]
1-Butoxy-1-oxo-2-propanyl butyrate
1-Butoxy-1-oxo-2-propanylbutyrat [German] [ACD/IUPAC Name]
1-Butoxy-1-oxopropan-2-yl butanoate
231-326-3 [EINECS]
4OVY1&OV3 [WLN]
7492-70-8 [RN]
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester [ACD/Index Name]
Butyl butyryllactate
Butyrate de 1-butoxy-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OCR0ONT89C [DBID]
UNII:OCR0ONT89C [DBID]
2190 [DBID]
BRN 1709603 [DBID]
FEMA No. 2190 [DBID]
LS-2419 [DBID]
NSC 166507 [DBID]
NSC166507 [DBID]
W219002_ALDRICH [DBID]
W219010_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 124.6±18.2 °C
Index of Refraction: 1.433
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.67
ACD/KOC (pH 5.5): 883.45
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.67
ACD/KOC (pH 7.4): 883.45
Polar Surface Area: 53 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 217.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0651  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150.2
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -3.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3000  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2627  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9538
   Biowin6 (MITI Non-Linear Model):   0.9637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5874
 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):  8.24 Pa (0.0618 mm Hg)
  Log Koa (Koawin est  ): 5.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-007 
       Octanol/air (Koa) model:  2.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  1.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3690 E-12 cm3/molecule-sec
      Half-Life =     1.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.31
      Log Koc:  1.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.486E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.982  days   
  Kb Half-Life at pH 7:       1.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.446 (BCF = 27.91)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.65  hours   (2.277 days)
    Half-Life from Model Lake :      719.5  hours   (29.98 days)

 Removal In Wastewater Treatment:
    Total removal:               5.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.12  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.02            34.8         1000       
   Water     27.2            208          1000       
   Soil      68.5            416          1000       
   Sediment  0.246           1.87e+003    0          
     Persistence Time: 284 hr

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