ChemSpider 2D Image | N,N'-Dibutyl-2,3-dihydroxysuccinamide | C12H24N2O4

N,N'-Dibutyl-2,3-dihydroxysuccinamide

  • Molecular FormulaC12H24N2O4
  • Average mass260.330 Da
  • Monoisotopic mass260.173615 Da
  • ChemSpider ID3231148

More details:

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

Butanediamide, N1,N4-dibutyl-2,3-dihydroxy- [ACD/Index Name]
N,N'-Dibutyl-2,3-dihydroxysuccinamid [German] [ACD/IUPAC Name]
N,N'-Dibutyl-2,3-dihydroxysuccinamide [ACD/IUPAC Name]
N,N'-Dibutyl-2,3-dihydroxysuccinamide [French] [ACD/IUPAC Name]
296279-83-9 [RN]
N,N-Dibutyl-2,3-dihydroxybutanediamide
N1,N4-DIBUTYL-2,3-DIHYDROXYSUCCINAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 290.0±30.1 °C
Index of Refraction: 1.491
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.28
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.28
Polar Surface Area: 99 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 234.3±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-013  (Modified Grain method)
    Subcooled liquid VP: 6.24E-011 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):  1683
       log Kow used: -0.26 (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 :   2.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -7.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5782
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4321  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6800  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7092
   Biowin6 (MITI Non-Linear Model):   0.7697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0045
 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):  8.32E-009 Pa (6.24E-011 mm Hg)
  Log Koa (Koawin est  ): 6.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8801 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.125E+005  hours   (1.719E+004 days)
    Half-Life from Model Lake :   4.5E+006  hours   (1.875E+005 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       0.593           3.9          1000       
   Water     41.2            208          1000       
   Soil      58.2            416          1000       
   Sediment  0.0716          1.87e+003    0          
     Persistence Time: 259 hr

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