ChemSpider 2D Image | 2-AMINO-4-BENZYLOXY-5-METHOXY-BENZOIC ACID | C15H15NO4

2-AMINO-4-BENZYLOXY-5-METHOXY-BENZOIC ACID

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID9142886

More details:






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

155666-33-4 [RN]
2-Amino-4-(benzyloxy)-5-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-Amino-4-(benzyloxy)-5-methoxybenzoic acid [ACD/IUPAC Name]
2-AMINO-4-BENZYLOXY-5-METHOXY-BENZOIC ACID
Acide 2-amino-4-(benzyloxy)-5-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-5-methoxy-4-(phenylmethoxy)- [ACD/Index Name]
[155666-33-4]
2-Amino-4-benzyloxy-5-methoxybenzoic acid
2-amino-4-benzyloxy-5-methoxy-benzoic acid???ws202094???
2-Amino-4-Benzyloxy-5-Methoxybenzoicacid
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-45159]
    • Safety:

      20/21/22 Novochemy [NC-45159]
      20/21/36/37/39 Novochemy [NC-45159]
      GHS07; GHS09 Novochemy [NC-45159]
      H332; H403 Novochemy [NC-45159]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45159]
      R52/2023 Novochemy [NC-45159]
      Warning Novochemy [NC-45159]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 233.5±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 11.05
ACD/KOC (pH 5.5): 106.47
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.19
Polar Surface Area: 82 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 212.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  84.02
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   1.58E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9525
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5111
   Biowin6 (MITI Non-Linear Model):   0.3177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6431
 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):  9.79E-005 Pa (7.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0470 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.3
      Log Koc:  1.921 

 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: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.126E+009  hours   (2.552E+008 days)
    Half-Life from Model Lake : 6.683E+010  hours   (2.784E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.14e-006       1.24         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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