ChemSpider 2D Image | Methyl 3,4-diphenyl-5-hydroxylamino-2-furoate | C18H15NO4

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

  • Molecular FormulaC18H15NO4
  • Average mass309.316 Da
  • Monoisotopic mass309.100098 Da
  • ChemSpider ID140143

More details:

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

111205-70-0 [RN]
2-Furancarboxylic acid, 5-(hydroxyamino)-3,4-diphenyl-, methyl ester [ACD/Index Name]
5-(Hydroxyamino)-3,4-diphényl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3,4-diphenyl-5-hydroxylamino-2-furoate
Methyl 5-(hydroxyamino)-3,4-diphenyl-2-furancarboxylate
Methyl 5-(hydroxyamino)-3,4-diphenyl-2-furoate [ACD/IUPAC Name]
Methyl-5-(hydroxyamino)-3,4-diphenyl-2-furoat [German] [ACD/IUPAC Name]
12380-33-5 [RN]
5-(hydroxyamino)-3,4-di(phenyl)-2-furancarboxylic acid methyl ester
5-(hydroxyamino)-3,4-di(phenyl)furan-2-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

450OR86SNH [DBID]
CCRIS 5176 [DBID]
UNII:450OR86SNH [DBID]
UNII-450OR86SNH [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: 500.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.5±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.46
ACD/KOC (pH 5.5): 1203.41
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 101.42
ACD/KOC (pH 7.4): 862.75
Polar Surface Area: 72 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 241.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-012  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  10.71
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0306
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2182
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4104
 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):  6.71E-008 Pa (5.03E-010 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.7 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0096 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.337E+004
      Log Koc:  4.523 

 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 = 2.009 (BCF = 102.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.101E+009  hours   (2.959E+008 days)
    Half-Life from Model Lake : 7.747E+010  hours   (3.228E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00244         2.4          1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.891           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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