ChemSpider 2D Image | RP-69758 | C26H26N4O5

RP-69758

  • Molecular FormulaC26H26N4O5
  • Average mass474.508 Da
  • Monoisotopic mass474.190308 Da
  • ChemSpider ID8023434

More details:






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

Glycinamide, N-[[[3-(carboxymethyl)phenyl]amino]carbonyl]glycyl-N-methyl-N,N2-diphenyl- [ACD/Index Name]
N-{[3-(Carboxymethyl)phenyl]carbamoyl}glycyl-N-methyl-N,N2-diphenylglycinamid [German] [ACD/IUPAC Name]
N-{[3-(Carboxymethyl)phenyl]carbamoyl}glycyl-N-methyl-N,N2-diphenylglycinamide [ACD/IUPAC Name]
N-{[3-(Carboxyméthyl)phényl]carbamoyl}glycyl-N-méthyl-N,N2-diphénylglycinamide [French] [ACD/IUPAC Name]
RP-69758
138562-23-9 [RN]
2-[3-[[2-[[2-(methyl-phenylamino)-2-oxoethyl]-phenylamino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
RP 69758

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

Density: 1.4±0.1 g/cm3
Boiling Point: 671.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.8±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 22.70
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 350.8±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-017  (Modified Grain method)
    Subcooled liquid VP: 3.31E-014 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):  217.7
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -21.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3255
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1619
 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):  4.41E-012 Pa (3.31E-014 mm Hg)
  Log Koa (Koawin est  ): 22.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+005 
       Octanol/air (Koa) model:  8.89E+009 
   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 = 104.1107 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 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    :  1.338E+004
      Log Koc:  4.126 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+020  hours   (1.247E+019 days)
    Half-Life from Model Lake : 3.266E+021  hours   (1.361E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.89e-009       2.46         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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