ChemSpider 2D Image | Methyl 5-nitro-3,4-diphenyl-2-furoate | C18H13NO5

Methyl 5-nitro-3,4-diphenyl-2-furoate

  • Molecular FormulaC18H13NO5
  • Average mass323.299 Da
  • Monoisotopic mass323.079376 Da
  • ChemSpider ID36768

More details:

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

2-Furancarboxylic acid, 5-nitro-3,4-diphenyl-, methyl ester [ACD/Index Name]
5-Nitro-3,4-diphényl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-nitro-3,4-diphenyl-2-furoate [ACD/IUPAC Name]
Methyl-5-nitro-3,4-diphenyl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 3,4-diphenyl-5-nitro-, methyl ester
3,4-Diphenyl-5-nitro-2-furancarboxylic acid methyl ester
52101-39-0 [RN]
Methyl 3,4-diphenyl-5-nitro-2-furoate
methyl 5-nitro-3,4-diphenylfuran-2-carboxylate

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

AIDS130914 [DBID]
AIDS-130914 [DBID]
BRN 5609368 [DBID]
CCRIS 2153 [DBID]
NCI60_005060 [DBID]
NSC616361 [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: 473.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1443.98
ACD/KOC (pH 5.5): 6356.40
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1443.98
ACD/KOC (pH 7.4): 6356.40
Polar Surface Area: 85 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 252.5±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-007 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):  0.7821
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0110
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1964
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 11.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6085 E-12 cm3/molecule-sec
      Half-Life =     1.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.359E+004
      Log Koc:  4.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.608 (BCF = 405.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+006  hours   (5.442E+004 days)
    Half-Life from Model Lake : 1.425E+007  hours   (5.937E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.039           45.8         1000       
   Water     10.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.05            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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