Found 1 result

Search term: IXNUTQCZWAHNPN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Dinoterbon | C13H16N2O7

Dinoterbon

  • Molecular FormulaC13H16N2O7
  • Average mass312.275 Da
  • Monoisotopic mass312.095764 Da
  • ChemSpider ID14383575

More details:

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

2-(1,1-Dimethylethyl)-4,6-dinitrophenyl Ethyl Carbonate
2-tert-Butyl-4,6-dinitrophenyl ethyl carbonate
2-tert-Butyl-4,6-dinitrophenyl-ethylcarbonat
6073-72-9 [RN]
Carbonate d'éthyle et de 2-(2-méthyl-2-propanyl)-4,6-dinitrophényle [ACD/IUPAC Name]
Carbonate d'éthyle et de 2-(2-méthyl-2-propanyl)-4,6-dinitrophényle [French] [ACD/IUPAC Name]
Carbonic acid, 2-(1,1-dimethylethyl)-4,6-dinitrophenyl ethyl ester [ACD/Index Name]
Dinoterbon
Ethyl 2-(2-methyl-2-propanyl)-4,6-dinitrophenyl carbonate [ACD/IUPAC Name]
Ethyl-2-(2-methyl-2-propanyl)-4,6-dinitrophenylcarbonat [ACD/IUPAC Name]
More...

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

3H6ICI359J [DBID]
UNII:3H6ICI359J [DBID]
UNII-3H6ICI359J [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: 406.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 161.7±30.7 °C
Index of Refraction: 1.540
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.40
ACD/KOC (pH 5.5): 1353.63
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.40
ACD/KOC (pH 7.4): 1353.63
Polar Surface Area: 127 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 240.3±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-015  (Modified Grain method)
    Subcooled liquid VP: 9.72E-013 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):  333.5
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.660E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -15.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1094
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1251  (months      )
   Biowin4 (Primary Survey Model) :   3.1339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2816
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6331
 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):  1.3E-010 Pa (9.72E-013 mm Hg)
  Log Koa (Koawin est  ): 17.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+004 
       Octanol/air (Koa) model:  3.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2225 E-12 cm3/molecule-sec
      Half-Life =     4.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.752 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    :  2350
      Log Koc:  3.371 

 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 = 0.290 (BCF = 1.95)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+014  hours   (1.274E+013 days)
    Half-Life from Model Lake : 3.335E+015  hours   (1.39E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.07e-005       116          1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement