ChemSpider 2D Image | (~2~H_4_)Butanedioic acid | C4H2D4O4

(2H4)Butanedioic acid

  • Molecular FormulaC4H2D4O4
  • Average mass122.113 Da
  • Monoisotopic mass122.051720 Da
  • ChemSpider ID21171059
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H4)Butandisäure [German] [ACD/IUPAC Name]
(2H4)Butanedioic acid [ACD/IUPAC Name]
Acide (2H4)butanedioïque [French] [ACD/IUPAC Name]
Butanedioic-d4 acid [ACD/Index Name]
14493-42-6 [RN]
Butanedioic acid-2,2,3,3-d4
Succinic acid-2,2,3,3-d4
Succinic-2,2,3,3-d4 Acid
SUCCINIC-D4 ACID
SUCCINIC-D4ACID

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

293075_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 236.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.1±6.0 kJ/mol
Flash Point: 110.9±16.3 °C
Index of Refraction: 1.478
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 83.8±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) =  -0.75
    Log Kow (Exper. database match) =  -0.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    MP  (exp database):  188 deg C
    BP  (exp database):  235 dec deg C
    VP  (exp database):  1.91E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 7.82E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.079e+005
       log Kow used: -0.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.32e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0519e+005 mg/L
    Wat Sol (Exper. database match) =  83200.00
       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 :   5.41E-012  atm-m3/mole
   Group Method:   4.06E-013  atm-m3/mole
   Exper Database: 3.57E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (exp database)
  Log Kaw used:  -10.836  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6674  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4485  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8220
   Biowin6 (MITI Non-Linear Model):   0.9042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2616
 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):  0.00104 Pa (7.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.00433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0941 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7632 E-12 cm3/molecule-sec
      Half-Life =     3.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.314
      Log Koc:  0.800 

 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: -0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.782E+009  hours   (7.426E+007 days)
    Half-Life from Model Lake : 1.944E+010  hours   (8.101E+008 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       1.26e-005       92.9         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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