ChemSpider 2D Image | Ethyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-furyl]propanoate | C14H21BO5

Ethyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-furyl]propanoate

  • Molecular FormulaC14H21BO5
  • Average mass280.125 Da
  • Monoisotopic mass280.148193 Da
  • ChemSpider ID9646325

More details:

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

2-Furanpropanoic acid, 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, ethyl ester [ACD/Index Name]
3-[4-(5,5-Diméthyl-1,3,2-dioxaborinan-2-yl)-2-furyl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-furyl]propanoate [ACD/IUPAC Name]
Ethyl-3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-furyl]propanoat [German] [ACD/IUPAC Name]
390748-07-9 [RN]
ethyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-yl]propanoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.3±25.1 °C
Index of Refraction: 1.479
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 58 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 36.0±5.0 dyne/cm
Molar Volume: 255.1±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  186.4
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4195.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.918E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6591
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3904
   Biowin6 (MITI Non-Linear Model):   0.2297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0657
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1532 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.319E+004
      Log Koc:  4.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.099E+004  hours   (457.9 days)
    Half-Life from Model Lake :   1.2E+005  hours   (5001 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           2.17         1000       
   Water     25.5            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 928 hr

Click to predict properties on the Chemicalize site


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