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ChemSpider 2D Image | AI8650000 | C3H6O3

AI8650000

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID11750

More details:






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

210-894-6 [EINECS]
625-45-6 [RN]
Acetic acid, 2-methoxy- [ACD/Index Name]
Acide méthoxyacétique [French] [ACD/IUPAC Name]
AI8650000
Methoxyacetic acid [ACD/IUPAC Name]
Methoxyessigsäure [German] [ACD/IUPAC Name]
2-methoxy​acetic ac​id
2-methoxyacetate
2-Methoxyacetic Acid
More...

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

F11T1H7Q7W [DBID]
MFCD00004308 [DBID]
NSC 7300 [DBID]
194557_ALDRICH [DBID]
64960_FLUKA [DBID]
AI3-24152 [DBID]
BRN 0635800 [DBID]
CCRIS 4693 [DBID]
CCRIS 6518 [DBID]
NCGC00090747-01 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 201.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.2±6.0 kJ/mol
Flash Point: 94.0±13.3 °C
Index of Refraction: 1.402
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 79.0±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.303  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.7 deg C
    BP  (exp database):  203.5 deg C
    VP  (exp database):  1.45E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-008  atm-m3/mole
   Group Method:   8.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -5.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4300
   Biowin2 (Non-Linear Model)     :   0.2579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3560  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6766
   Biowin6 (MITI Non-Linear Model):   0.8024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7120
 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):  19.3 Pa (0.145 mm Hg)
  Log Koa (Koawin est  ): 5.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  2.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-006 
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6226 E-12 cm3/molecule-sec
      Half-Life =     1.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+004  hours   (510 days)
    Half-Life from Model Lake : 1.336E+005  hours   (5567 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       1.25            45.6         1000       
   Water     36.1            208          1000       
   Soil      62.6            416          1000       
   Sediment  0.0626          1.87e+003    0          
     Persistence Time: 342 hr




                    

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