ChemSpider 2D Image | N,N'-Diallyl-2,3-dihydroxysuccinamide | C10H16N2O4

N,N'-Diallyl-2,3-dihydroxysuccinamide

  • Molecular FormulaC10H16N2O4
  • Average mass228.245 Da
  • Monoisotopic mass228.111008 Da
  • ChemSpider ID88941

More details:

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

2,3-dihydroxy-N,N'-di(prop-2-en-1-yl)butanediamide
2,3-Dihydroxy-N1,N4-di-2-propen-1-ylbutanediamide
249-267-7 [EINECS]
261-277-3 [EINECS]
58477-85-3 [RN]
Butanediamide, 2,3-dihydroxy-N,N'-di-2-propenyl-
Butanediamide, 2,3-dihydroxy-N1,N4-di-2-propen-1-yl- [ACD/Index Name]
N,N'-Diallyl-2,3-dihydroxysuccinamid [German] [ACD/IUPAC Name]
N,N'-Diallyl-2,3-dihydroxysuccinamide [ACD/IUPAC Name]
N,N'-Diallyl-2,3-dihydroxysuccinamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-62352 [DBID]
AIDS127144 [DBID]
AIDS-127144 [DBID]
CBDivE_003321 [DBID]
NSC 145415 [DBID]
NSC145415 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 296.6±30.1 °C
Index of Refraction: 1.519
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.74
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.74
Polar Surface Area: 99 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 191.4±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.83E-010 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):  2.981e+004
       log Kow used: -1.51 (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 :   7.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3766
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9063  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6433
   Biowin6 (MITI Non-Linear Model):   0.6334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7550
 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):  5.11E-008 Pa (3.83E-010 mm Hg)
  Log Koa (Koawin est  ): 6.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.7 
       Octanol/air (Koa) model:  2.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  2.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2603 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+006  hours   (5.098E+004 days)
    Half-Life from Model Lake : 1.335E+007  hours   (5.561E+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       0.224           1.92         1000       
   Water     46.2            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 371 hr

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