ChemSpider 2D Image | (~2~H_4_)Acetic acid | C2D4O2

(2H4)Acetic acid

  • Molecular FormulaC2D4O2
  • Average mass64.077 Da
  • Monoisotopic mass64.046234 Da
  • ChemSpider ID2006083
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H4)Acetic acid [ACD/IUPAC Name]
(2H4)Essigsäure [German] [ACD/IUPAC Name]
Acetic-d3 acid-d [ACD/Index Name]
Acide (2H4)acétique [French] [ACD/IUPAC Name]
(2H3)Acetic (2H)acid
1186-52-3 [RN]
acetic acid d4
Acetic Acid D4 >99.5%
Acetic Acid D4 >99.91%
Acetic Acid-d4
More...

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

151785_ALDRICH [DBID]
233315_ALDRICH [DBID]
237000_ALDRICH [DBID]
269743_ALDRICH [DBID]
416886_ALDRICH [DBID]
530484_ALDRICH [DBID]
613061_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 117.1±3.0 °C at 760 mmHg
Vapour Pressure: 13.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 23.7±0.0 kJ/mol
Flash Point: 40.0±0.0 °C
Index of Refraction: 1.376
Molar Refractivity: 12.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 5.1±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 56.2±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) =  0.09
    Log Kow (Exper. database match) =  -0.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16.6 deg C
    BP  (exp database):  117.9 deg C
    VP  (exp database):  1.57E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.759e+005
       log Kow used: -0.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7137e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
   Exper Database: 1.00E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (exp database)
  Log Kaw used:  -5.388  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.218
      Log Koa (experimental database):  4.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4311  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7151
   Biowin6 (MITI Non-Linear Model):   0.8750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9433
 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):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Exp database): 4.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  5.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  4.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6220 E-12 cm3/molecule-sec
      Half-Life =    17.196 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-008 (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: -0.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4538  hours   (189.1 days)
    Half-Life from Model Lake : 4.957E+004  hours   (2065 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            347          1000       
   Water     35.7            208          1000       
   Soil      61.6            416          1000       
   Sediment  0.0621          1.87e+003    0          
     Persistence Time: 346 hr




                    

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