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Search term: 62072-82-6 (Found by approved synonym)
ChemSpider 2D Image | Dimethyl 3,3'-[(5-acetamido-2-methoxyphenyl)imino]dipropanoate | C17H24N2O6

Dimethyl 3,3'-[(5-acetamido-2-methoxyphenyl)imino]dipropanoate

  • Molecular FormulaC17H24N2O6
  • Average mass352.382 Da
  • Monoisotopic mass352.163422 Da
  • ChemSpider ID4956664

More details:

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

263-396-6 [EINECS]
3,3'-[(5-Acétamido-2-méthoxyphényl)imino]dipropanoate de diméthyle [French] [ACD/IUPAC Name]
62072-82-6 [RN]
Dimethyl 3,3'-[(5-acetamido-2-methoxyphenyl)imino]dipropanoate [ACD/IUPAC Name]
Dimethyl-3,3'-[(5-acetamido-2-methoxyphenyl)imino]dipropanoat [German] [ACD/IUPAC Name]
N-[5-(Acetylamino)-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester
[62072-82-6] [RN]
3-(5-acetamido-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino)propanoic acid methyl ester
3-(N,N-Dimethoxycarbonylethyl)amino-4-methoxyacetanilide
3-[N N-BIS(METHOXYCARBONYLETHYL)]AMINO-4-METHOXY ACETANILIDE
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.22
ACD/KOC (pH 5.5): 66.02
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.34
ACD/KOC (pH 7.4): 130.04
Polar Surface Area: 94 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 290.5±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  366.1
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.420E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -14.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0649
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8122
   Biowin6 (MITI Non-Linear Model):   0.6835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7855
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 16.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  2.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.4471 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.74
      Log Koc:  1.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.081  days   
  Kb Half-Life at pH 7:       1.782  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.395 (BCF = 2.481)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.895E+013  hours   (7.896E+011 days)
    Half-Life from Model Lake : 2.067E+014  hours   (8.613E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.3e-009        1.15         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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