ChemSpider 2D Image | MFCD00089595 | C12H17NO4

MFCD00089595

  • Molecular FormulaC12H17NO4
  • Average mass239.268 Da
  • Monoisotopic mass239.115753 Da
  • ChemSpider ID2756143

More details:

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

20197-71-1 [RN]
2-Amino-4,5-diéthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-4,5-diethoxy-, methyl ester [ACD/Index Name]
Methyl 2-amino-4,5-diethoxybenzoate [ACD/IUPAC Name]
Methyl-2-amino-4,5-diethoxybenzoat [German] [ACD/IUPAC Name]
MFCD00089595
[20197-71-1] [RN]
2-Amino-4,5-diethoxy-benzoic acid methyl ester
4,5-diethoxy-2-aminobenzoic acid methyl ester
AC1MREBS
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 369.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 161.9±22.8 °C
    Index of Refraction: 1.528
    Molar Refractivity: 64.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.72
    ACD/KOC (pH 5.5): 561.59
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.80
    ACD/KOC (pH 7.4): 562.58
    Polar Surface Area: 71 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 210.6±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  91.88
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.73 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 :   7.57E-011  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.339E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8379
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6933
   Biowin6 (MITI Non-Linear Model):   0.6549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7086
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 11.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.0615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5644 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.69
      Log Koc:  1.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.64)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.02E+005  hours   (4250 days)
    Half-Life from Model Lake : 1.113E+006  hours   (4.636E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0311          1.21         1000       
   Water     17              900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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