ChemSpider 2D Image | MFCD00790331 | C20H18N2O4

MFCD00790331

  • Molecular FormulaC20H18N2O4
  • Average mass350.368 Da
  • Monoisotopic mass350.126648 Da
  • ChemSpider ID2126468

More details:






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

2-Furancarboxamide, N-[1-[(2-methoxyphenyl)amino]-2-oxo-2-phenylethyl]- [ACD/Index Name]
FURAN-2-CARBOXYLIC ACID (1-(2-METHOXY-PHENYLAMINO)-2-OXO-2-PHENYL-ETHYL)-AMIDE
MFCD00790331
N-[1-(2-methoxyanilino)-2-oxo-2-phenylethyl]-2-furamide
N-{1-[(2-Methoxyphenyl)amino]-2-oxo-2-phenylethyl}-2-furamid [German] [ACD/IUPAC Name]
N-{1-[(2-Methoxyphenyl)amino]-2-oxo-2-phenylethyl}-2-furamide [ACD/IUPAC Name]
N-{1-[(2-Méthoxyphényl)amino]-2-oxo-2-phényléthyl}-2-furamide [French] [ACD/IUPAC Name]
297147-80-9 [RN]
2-furyl-N-{1-[(2-methoxyphenyl)amino]-2-oxo-2-phenylethyl}carboxamide
Benzoic acid, 4-(aminomethyl)- (9CI)
More...

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

BAS 00776888 [DBID]
BIM-0023022.P001 [DBID]
CBMicro_022794 [DBID]
MLS000107159 [DBID]
SMR000111531 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.1±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.03
ACD/KOC (pH 5.5): 879.02
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.04
ACD/KOC (pH 7.4): 879.06
Polar Surface Area: 81 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 276.7±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-011  (Modified Grain method)
    Subcooled liquid VP: 5.75E-009 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):  5.559
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  860.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8240
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1771  (months      )
   Biowin4 (Primary Survey Model) :   3.4991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0000
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3959
 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):  7.67E-007 Pa (5.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4051 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1788
      Log Koc:  3.252 

 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 = 1.205 (BCF = 16.04)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     8E+010  hours   (3.333E+009 days)
    Half-Life from Model Lake : 8.727E+011  hours   (3.636E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.51e-005       1.87         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.933           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement