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

ChemSpider 2D Image | 3,6-Dioxaheptanoic acid | C5H10O4

3,6-Dioxaheptanoic acid

  • Molecular FormulaC5H10O4
  • Average mass134.130 Da
  • Monoisotopic mass134.057907 Da
  • ChemSpider ID25718

More details:






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

(2-Methoxyethoxy)acetic acid [ACD/IUPAC Name]
(2-Methoxyethoxy)essigsäure [German] [ACD/IUPAC Name]
16024-56-9 [RN]
2-(2-Methoxyethoxy)Acetic Acid
240-161-6 [EINECS]
3,6-Dioxaheptanoic acid
Acetic acid, 2-(2-methoxyethoxy)- [ACD/Index Name]
Acide (2-méthoxyéthoxy)acétique [French] [ACD/IUPAC Name]
O-(2-Methoxyethyl)glycolic acid
(2-METHOXYETHOXY)-ACETIC ACID
More...

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

MFCD00044097 [DBID]
407011_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 127858 [DBID]
NSC127858 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 106.4±13.9 °C
Index of Refraction: 1.425
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -2.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.35
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: 37.1±3.0 dyne/cm
Molar Volume: 118.4±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0599  (Modified Grain method)
    Subcooled liquid VP: 0.0803 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):  1e+006
       log Kow used: -0.95 (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 :   7.05E-010  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -7.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.590
      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)    :   0.6459
   Biowin6 (MITI Non-Linear Model):   0.7072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5068
 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):  10.7 Pa (0.0803 mm Hg)
  Log Koa (Koawin est  ): 6.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  9.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  7.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6383 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.618E+005  hours   (4.008E+004 days)
    Half-Life from Model Lake : 1.049E+007  hours   (4.372E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0246          13.1         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 385 hr




                    

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