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ChemSpider 2D Image | UF5274000 | C5H10O3

UF5274000

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID18566

More details:

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

223-358-1 [EINECS]
3852-09-3 [RN]
3-Méthoxypropanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-methoxypropanoate [ACD/IUPAC Name]
methyl 3-methoxypropionate
Methyl β-methoxypropionate
Methyl-3-methoxypropanoat [German] [ACD/IUPAC Name]
MFCD00059085 [MDL number]
Propanoic acid, 3-methoxy-, methyl ester [ACD/Index Name]
UF5274000
More...

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

1744829 [DBID]
RL3A396XRV [DBID]
03.09.3852 [DBID]
407429_ALDRICH [DBID]
65302_FLUKA [DBID]
AI3-15733 [DBID]
BRN 1744829 [DBID]
NSC 65578 [DBID]
NSC65578 [DBID]
UNII:RL3A396XRV [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 143.6±13.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 43.5±11.4 °C
Index of Refraction: 1.391
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.87
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.87
Polar Surface Area: 36 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 120.9±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.396e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.5e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8534e+005 mg/L
    Wat Sol (Exper. database match) =  750000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-006  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -3.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8056
   Biowin6 (MITI Non-Linear Model):   0.9131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6435
 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):  684 Pa (5.13 mm Hg)
  Log Koa (Koawin est  ): 4.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-009 
       Octanol/air (Koa) model:  2.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-007 
       Mackay model           :  3.51E-007 
       Octanol/air (Koa) model:  2.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0684 E-12 cm3/molecule-sec
      Half-Life =     1.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.189
      Log Koc:  0.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2430  hours   (101.2 days)
    Half-Life from Model Lake :  2.66E+004  hours   (1108 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.02            28.3         1000       
   Water     44.2            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 399 hr

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