ChemSpider 2D Image | (R)-MONOBUTYRIN | C7H14O4

(R)-MONOBUTYRIN

  • Molecular FormulaC7H14O4
  • Average mass162.184 Da
  • Monoisotopic mass162.089203 Da
  • ChemSpider ID5367324
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2,3-Dihydroxypropyl butyrate [ACD/IUPAC Name]
(2R)-2,3-Dihydroxypropylbutyrat [German] [ACD/IUPAC Name]
(R)-MONOBUTYRIN
5309-42-2 [RN]
Butanoic acid, (2R)-2,3-dihydroxypropyl ester [ACD/Index Name]
Butyrate de (2R)-2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
(R)-2,3-Dihydroxypropyl butyrate
[(2R)-2,3-dihydroxypropyl] butanoate
[(2S)-2,3-dihydroxypropyl] butanoate
209-165-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9FO066O69R [DBID]
CCRIS 661 [DBID]
PubChem Substance ID 57648092 [DBID]
UNII:9FO066O69R [DBID]
UNII-9FO066O69R [DBID]
ZINC01586747 [DBID]
ZINC02034776 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.3±6.0 kJ/mol
Flash Point: 111.3±15.3 °C
Index of Refraction: 1.462
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.14
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.14
Polar Surface Area: 67 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 143.0±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) =  -0.26
    Log Kow (Exper. database match) =  -0.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    BP  (exp database):  280 deg C
    Subcooled liquid VP: 0.000276 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.343e+004
       log Kow used: -0.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7500 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  7500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-010  atm-m3/mole
   Group Method:   9.74E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (exp database)
  Log Kaw used:  -7.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1620
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3009  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0430
   Biowin6 (MITI Non-Linear Model):   0.9808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1320
 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):  0.0368 Pa (0.000276 mm Hg)
  Log Koa (Koawin est  ): 7.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-005 
       Octanol/air (Koa) model:  5.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00294 
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.000446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0838 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00471 (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]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (expkow database)

 Volatilization from Water:
    Henry LC:  7.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+006  hours   (4.268E+004 days)
    Half-Life from Model Lake : 1.117E+007  hours   (4.656E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0254          14.2         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr




                    

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