ChemSpider 2D Image | 2-AMINO-4-METHOXY-5-(3-MORPHOLINOPROPOXY)BENZAMIDE | C15H23N3O4

2-AMINO-4-METHOXY-5-(3-MORPHOLINOPROPOXY)BENZAMIDE

  • Molecular FormulaC15H23N3O4
  • Average mass309.361 Da
  • Monoisotopic mass309.168854 Da
  • ChemSpider ID9812886

More details:

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

246512-44-7 [RN]
2-AMINO-4-METHOXY-5-(3-MORPHOLINOPROPOXY)BENZAMIDE
2-Amino-4-methoxy-5-[3-(4-morpholinyl)propoxy]benzamid [German] [ACD/IUPAC Name]
2-Amino-4-methoxy-5-[3-(4-morpholinyl)propoxy]benzamide [ACD/IUPAC Name]
2-Amino-4-méthoxy-5-[3-(4-morpholinyl)propoxy]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-4-methoxy-5-[3-(4-morpholinyl)propoxy]- [ACD/Index Name]
1820665-78-8 [RN]
2-Amino-4-methoxy-5-(3-morpholin-4-ylpropoxy)-benzamide
2-amino-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzamide
MFCD26395622
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: 460.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±28.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): -1.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.04
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.09
    Polar Surface Area: 100 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 256.0±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.83E-008 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):  661.9
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4101e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -18.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2879
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9466  (months      )
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6582
 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):  5.11E-006 Pa (3.83E-008 mm Hg)
  Log Koa (Koawin est  ): 18.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.587 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.3613 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.078 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.26
      Log Koc:  1.367 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.279E+016  hours   (2.616E+015 days)
    Half-Life from Model Lake :  6.85E+017  hours   (2.854E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.26e-012       0.703        1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement