ChemSpider 2D Image | Methyl 6-aminoveratrate | C10H13NO4

Methyl 6-aminoveratrate

  • Molecular FormulaC10H13NO4
  • Average mass211.214 Da
  • Monoisotopic mass211.084457 Da
  • ChemSpider ID531250

More details:






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

247-967-7 [EINECS]
26759-46-6 [RN]
2-Amino-4,5-dimethoxy methyl benzoate
2-Amino-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
6-Aminoveratric acid methyl ester
Benzoic acid, 2-amino-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-amino-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl 4,5-Dimethoxyanthranilate
Methyl 6-aminoveratrate
Methyl-2-amino-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
More...

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

MFCD00014904 [DBID]
07725_FLUKA [DBID]
CBDivE_002314 [DBID]
CCRIS 4693 [DBID]
EU-0033658 [DBID]
MLS000078212 [DBID]
SMR000038101 [DBID]
ZINC00057545 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 343.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 166.2±22.8 °C
Index of Refraction: 1.539
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.67
ACD/KOC (pH 5.5): 237.87
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.69
ACD/KOC (pH 7.4): 238.22
Polar Surface Area: 71 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 177.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000527 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):  895.5
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1766.3 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 :   4.29E-011  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -8.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8512
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6779
   Biowin6 (MITI Non-Linear Model):   0.6438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6566
 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):  0.0703 Pa (0.000527 mm Hg)
  Log Koa (Koawin est  ): 10.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8768 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.08
      Log Koc:  1.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.771 (BCF = 5.896)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.744E+005  hours   (7265 days)
    Half-Life from Model Lake : 1.902E+006  hours   (7.926E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0296          1.27         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0966          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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