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ChemSpider 2D Image | 3,5-Morpholinedione | C4H5NO3

3,5-Morpholinedione

  • Molecular FormulaC4H5NO3
  • Average mass115.087 Da
  • Monoisotopic mass115.026939 Da
  • ChemSpider ID323872

More details:






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

3,5-Morpholindion [German] [ACD/IUPAC Name]
3,5-Morpholinedione [ACD/Index Name] [ACD/IUPAC Name]
3,5-Morpholinedione [French] [ACD/Index Name] [ACD/IUPAC Name]
4430-05-1 [RN]
[4430-05-1]
01.05.4430
5/1/4430
MFCD01863549 [MDL number]
morpholine-3,5-dione
MORPHOLINE-3,5-DIONE, 97%

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

AIDS134173 [DBID]
AIDS-134173 [DBID]
NSC631634 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 163.3±25.9 °C
Index of Refraction: 1.459
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.43
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.40
Polar Surface Area: 55 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 86.5±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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.34E-005 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: -1.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.75e+004 mg/L (14 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  17500.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3454
   Biowin2 (Non-Linear Model)     :   0.1136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.3939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3388
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00312 Pa (2.34E-005 mm Hg)
  Log Koa (Koawin est  ): 4.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  1.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0461 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0525 (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: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.608E+004  hours   (2337 days)
    Half-Life from Model Lake : 6.119E+005  hours   (2.55E+004 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       0.244           18.3         1000       
   Water     40              360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 537 hr




                    

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