ChemSpider 2D Image | 2,3-Dihydroxy-N,N'-dimethylsuccinamide | C6H12N2O4

2,3-Dihydroxy-N,N'-dimethylsuccinamide

  • Molecular FormulaC6H12N2O4
  • Average mass176.171 Da
  • Monoisotopic mass176.079712 Da
  • ChemSpider ID4340830

More details:

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

2,3-Dihydroxy-N,N'-dimethylsuccinamid [German] [ACD/IUPAC Name]
2,3-Dihydroxy-N,N'-dimethylsuccinamide [ACD/IUPAC Name]
2,3-Dihydroxy-N,N'-diméthylsuccinamide [French] [ACD/IUPAC Name]
Butanediamide, 2,3-dihydroxy-N1,N4-dimethyl- [ACD/Index Name]
153050-02-3 [RN]
2,3-Dihydroxy-N,N’-dimethylsuccinamide
2,3-dihydroxy-N,N'-dimethylbutanediamide
Butanediamide, 2,3-dihydroxy-N1,N4-dimethyl-
MFCD00233768

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

EU-0001405 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 585.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±6.0 kJ/mol
    Flash Point: 308.1±30.1 °C
    Index of Refraction: 1.505
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.48
    ACD/LogD (pH 5.5): -1.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.71
    ACD/LogD (pH 7.4): -1.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.71
    Polar Surface Area: 99 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 135.2±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) =  -3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-010  (Modified Grain method)
    Subcooled liquid VP: 9.46E-009 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: -3.20 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.378E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.20  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4014
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0214  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2633  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6630
   Biowin6 (MITI Non-Linear Model):   0.7425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5250
 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):  1.26E-006 Pa (9.46E-009 mm Hg)
  Log Koa (Koawin est  ): 4.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  9.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  7.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1167 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+006  hours   (7.728E+004 days)
    Half-Life from Model Lake : 2.023E+007  hours   (8.43E+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       0.334           4.92         1000       
   Water     43.3            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0792          3.24e+003    0          
     Persistence Time: 433 hr

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