ChemSpider 2D Image | Methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-(4-morpholinyl)benzoate | C20H22N2O5

Methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-(4-morpholinyl)benzoate

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID580290

More details:






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

5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-morpholinyl)benzoic acid methyl ester
5-[(1,3-Benzodioxol-5-ylméthyl)amino]-2-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl-5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
5-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-2-morpholin-4-yl-benzoic acid methyl ester
766527-34-8 [RN]
AC1LDGUO
AGN-PC-0JUNFH
c20h22n2o5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12414516 [DBID]
MLS000039578 [DBID]
SMR000036009 [DBID]
ZINC04037653 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.2±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 9.63
ACD/KOC (pH 5.5): 106.88
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.45
ACD/KOC (pH 7.4): 582.52
Polar Surface Area: 69 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 282.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  13.08
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1318.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1051  (months      )
   Biowin4 (Primary Survey Model) :   3.1167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2770
 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):  1.27E-005 Pa (9.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 434.6384 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.718 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.69
      Log Koc:  1.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.371E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.344  years  
  Kb Half-Life at pH 7:      23.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.601 (BCF = 39.86)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+010  hours   (1.062E+009 days)
    Half-Life from Model Lake : 2.781E+011  hours   (1.159E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.02e-006       0.489        1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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