ChemSpider 2D Image | Methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate | C16H17NO4

Methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID9273301

More details:






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

2-Amino-4-(benzyloxy)-5-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-5-methoxy-4-(phenylmethoxy)-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(benzyloxy)-5-methoxybenzoate [ACD/IUPAC Name]
Methyl-2-amino-4-(benzyloxy)-5-methoxybenzoat [German] [ACD/IUPAC Name]
(S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
[61032-42-6]
1649-08-7 [RN]
2-Amino-4-benzyloxy-5-methoxy-benzoic acid methyl ester
61032-42-6 [RN]
AGN-PC-0NFUOC
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-46021]
    • Safety:

      20/21/22 Novochemy [NC-46021]
      20/21/36/37/39 Novochemy [NC-46021]
      GHS07; GHS09 Novochemy [NC-46021]
      H332; H403 Novochemy [NC-46021]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-46021]
      Warning Novochemy [NC-46021]
      Xn Novochemy [NC-46021]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 199.2±23.7 °C
Index of Refraction: 1.587
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.20
ACD/KOC (pH 5.5): 879.82
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.33
ACD/KOC (pH 7.4): 881.09
Polar Surface Area: 71 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 238.3±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-007  (Modified Grain method)
    Subcooled liquid VP: 4.77E-006 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):  11.84
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-012  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.727E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9431
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.2408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4698
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  7.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7446 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.7
      Log Koc:  2.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.106E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.710  years  
  Kb Half-Life at pH 7:      27.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 121.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.578E+007  hours   (6.574E+005 days)
    Half-Life from Model Lake : 1.721E+008  hours   (7.172E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000553        1.24         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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