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ChemSpider 2D Image | N-Benzyl-N-methyl-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide | C24H23N3O5

N-Benzyl-N-methyl-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID4125313

More details:






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

Benzamide, N-methyl-2-[[2-(2-nitrophenoxy)-1-oxopropyl]amino]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-methyl-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Benzyl-N-methyl-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide [ACD/IUPAC Name]
N-Benzyl-N-méthyl-2-{[2-(2-nitrophénoxy)propanoyl]amino}benzamide [French] [ACD/IUPAC Name]
881231-08-9 [RN]
MFCD07132166
N-{2-[N-methyl-N-benzylcarbamoyl]phenyl}-2-(2-nitrophenoxy)propanamide
N-BENZYL-N-METHYL-2-[2-(2-NITROPHENOXY)PROPANAMIDO]BENZAMIDE
N-benzyl-N-methyl-2-[2-(2-nitrophenoxy)propanoylamino]benzamide
N-Benzyl-N-methyl-2-[2-(2-nitro-phenoxy)-propionylamino]-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.1±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.97
ACD/KOC (pH 5.5): 2880.83
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.97
ACD/KOC (pH 7.4): 2880.82
Polar Surface Area: 104 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 335.6±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-014  (Modified Grain method)
    Subcooled liquid VP: 7.83E-012 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):  0.2309
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9164
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9271  (months      )
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3152
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6905
 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):  1.04E-009 Pa (7.83E-012 mm Hg)
  Log Koa (Koawin est  ): 18.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  3.23E+005 
   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 =  47.6443 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.694 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    :  3.025E+004
      Log Koc:  4.481 

 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 = 2.477 (BCF = 300.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.856E+012  hours   (2.024E+011 days)
    Half-Life from Model Lake : 5.298E+013  hours   (2.207E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000257        5.39         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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