ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 5-nitro-2-furoate | C11H13NO6

3,3-Dimethyl-2-oxobutyl 5-nitro-2-furoate

  • Molecular FormulaC11H13NO6
  • Average mass255.224 Da
  • Monoisotopic mass255.074280 Da
  • ChemSpider ID1797209

More details:

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

2-Furancarboxylic acid, 5-nitro-, 3,3-dimethyl-2-oxobutyl ester [ACD/Index Name]
3,3-Dimethyl-2-oxobutyl 5-nitro-2-furoate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-5-nitro-2-furoat [German] [ACD/IUPAC Name]
5-Nitro-2-furoate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]

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

ZINC03291160 [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: 388.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.7±25.1 °C
Index of Refraction: 1.507
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.63
ACD/KOC (pH 5.5): 176.10
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.63
ACD/KOC (pH 7.4): 176.10
Polar Surface Area: 102 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 201.7±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000223 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):  417.3
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3181
   Biowin2 (Non-Linear Model)     :   0.2278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3358
 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):  0.0297 Pa (0.000223 mm Hg)
  Log Koa (Koawin est  ): 8.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00363 
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8560 E-12 cm3/molecule-sec
      Half-Life =     2.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.51
      Log Koc:  1.803 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.636E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.904  days   
  Kb Half-Life at pH 7:      49.044  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.503 (BCF = 3.186)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.154E+005  hours   (2.564E+004 days)
    Half-Life from Model Lake : 6.713E+006  hours   (2.797E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0171          66.6         1000       
   Water     31.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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