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Search term: MF = 'C_{5}H_{10}O_{4}'

ChemSpider 2D Image | 3,3-Dimethoxypropanoic acid | C5H10O4

3,3-Dimethoxypropanoic acid

  • Molecular FormulaC5H10O4
  • Average mass134.130 Da
  • Monoisotopic mass134.057907 Da
  • ChemSpider ID8549947

More details:






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

3,3-Dimethoxypropanoic acid [ACD/IUPAC Name]
3,3-Dimethoxypropansäure [German] [ACD/IUPAC Name]
Acide 3,3-diméthoxypropanoïque [French] [ACD/IUPAC Name]
propanoic acid, 3,3-dimethoxy- [ACD/Index Name]
"3,3-DIMETHOXYPROPANOIC ACID"|"3,3-DIMETHOXYPROPANOIC ACID"
3,3-dimethoxypropanoic acid|propanoic acid, 3,3-dimethoxy-
6191-98-6 [RN]
MFCD06208060 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 204.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.5±6.0 kJ/mol
Flash Point: 82.0±18.1 °C
Index of Refraction: 1.423
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 118.8±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.129  (Modified Grain method)
    Subcooled liquid VP: 0.142 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):  6.147e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   5.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.704E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0617
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2500  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4968
   Biowin6 (MITI Non-Linear Model):   0.4856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2094
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 7.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  3.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7743 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+006  hours   (5.662E+004 days)
    Half-Life from Model Lake : 1.482E+007  hours   (6.177E+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       0.0175          21.8         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 386 hr




                    

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