ChemSpider 2D Image | 5-Diazo-2,2-dimethyl-1,3-dioxane-4,6-dione | C6H6N2O4

5-Diazo-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC6H6N2O4
  • Average mass170.123 Da
  • Monoisotopic mass170.032761 Da
  • ChemSpider ID466937

More details:






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

1,3-Dioxane, 5-diazo-2,2-dimethyl-4,6-dioxo-
1,3-Dioxane-4,6-dione, 5-diazo-2,2-dimethyl- [ACD/Index Name]
5-Diazo-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-Diazo-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-Diazo-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
7270-63-5 [RN]
[7270-63-5] [RN]
2,2-dimethyl-5-(??-diazynylidene)-1,3-dioxane-4,6-dione
5-(-λ5-diazynylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
5-Diazomeldrum's acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03957561 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.21
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.21
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  6.343e+004
       log Kow used: -0.02 (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:
       Acrylates
       Diazoniums
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.816E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6215
   Biowin2 (Non-Linear Model)     :   0.8498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8018
   Biowin6 (MITI Non-Linear Model):   0.7920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1297
 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):  2.52E-008 Pa (1.89E-010 mm Hg)
  Log Koa (Koawin est  ): 7.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  119 
       Octanol/air (Koa) model:  3.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1220 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.185E+005  hours   (1.744E+004 days)
    Half-Life from Model Lake : 4.566E+006  hours   (1.902E+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       0.568           6.53         1000       
   Water     44.1            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 403 hr




                    

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