ChemSpider 2D Image | 3058 | C8H14O3

3058

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID55129

More details:






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

(±)-Tetrahydrofurfuryl propionate
211-297-3 [EINECS]
2-Furanmethanol, tetrahydro-, propanoate [ACD/Index Name]
2-Tetrahydrofurylmethyl propionate
3058
637-65-0 [RN]
DL-Tetrahydrofurfuryl propionate
Furfuryl alcohol, tetrahydro-, propionate
MFCD00047080 [MDL number]
n-Propionic acid tetrahydrofurfuryl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JTW131DEGK [DBID]
UNII:JTW131DEGK [DBID]
AI3-15415 [DBID]
FEMA No. 3058 [DBID]
NSC203419 [DBID]
W305805_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 205.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.59
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.59
Polar Surface Area: 36 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 153.8±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.274  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  205.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4569
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-007  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -4.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.8041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8387  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7576
   Biowin6 (MITI Non-Linear Model):   0.8527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4025
 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):  33.5 Pa (0.251 mm Hg)
  Log Koa (Koawin est  ): 6.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  4.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-006 
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  3.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7160 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-006 (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 :  2.222E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.106  days   
  Kb Half-Life at pH 7:       0.989  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.367 (BCF = 2.33)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2082  hours   (86.73 days)
    Half-Life from Model Lake : 2.281E+004  hours   (950.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            11.8         1000       
   Water     38.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 401 hr




                    

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