ChemSpider 2D Image | N-(3,4,5-Trimethoxybenzoyl)glycine | C12H15NO6

N-(3,4,5-Trimethoxybenzoyl)glycine

  • Molecular FormulaC12H15NO6
  • Average mass269.251 Da
  • Monoisotopic mass269.089935 Da
  • ChemSpider ID192293

More details:

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

2-[(3,4,5-trimethoxybenzoyl)amino]acetic acid
Glycine, N-(3,4,5-trimethoxybenzoyl)- [ACD/Index Name]
N-(3,4,5-Trimethoxybenzoyl)glycin [German] [ACD/IUPAC Name]
N-(3,4,5-Trimethoxybenzoyl)glycine [ACD/IUPAC Name]
N-(3,4,5-Triméthoxybenzoyl)glycine [French] [ACD/IUPAC Name]
(3,4,5-Trimethoxy-benzoylamino)-acetic acid
[(3,4,5-trimethoxybenzoyl)amino]acetic acid
2-(3,4,5-trimethoxybenzamido)acetic acid
2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetic acid
2-[(3,4,5-trimethoxyphenyl)formamido]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_013852 [DBID]
CDS1_000782 [DBID]
DivK1c_001822 [DBID]
EU-0000178 [DBID]
Maybridge1_005534 [DBID]
NSC6492 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 417.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 206.3±28.7 °C
    Index of Refraction: 1.533
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -2.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 45.2±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  1.96e+004
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29025 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.821E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2979
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7402  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2816  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8717
   Biowin6 (MITI Non-Linear Model):   0.8129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5854
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8498 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.53
      Log Koc:  1.062 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.448E+012  hours   (2.687E+011 days)
    Half-Life from Model Lake : 7.034E+013  hours   (2.931E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.03e-008       2.62         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


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