ChemSpider 2D Image | 2-(3-Amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate | C18H20ClNO7

2-(3-Amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate

  • Molecular FormulaC18H20ClNO7
  • Average mass397.807 Da
  • Monoisotopic mass397.092834 Da
  • ChemSpider ID10015480

More details:

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

2-(3-Amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate [ACD/IUPAC Name]
2-(3-Amino-2,5,6-trimethoxyphenyl)ethyl-5-chlor-2,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
5-Chloro-2,4-dihydroxybenzoate de 2-(3-amino-2,5,6-triméthoxyphényl)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2,4-dihydroxy-, 2-(3-amino-2,5,6-trimethoxyphenyl)ethyl ester [ACD/Index Name]
RDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 326.4±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 462.49
ACD/KOC (pH 5.5): 2645.51
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 50.54
ACD/KOC (pH 7.4): 289.09
Polar Surface Area: 120 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 287.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-013  (Modified Grain method)
    Subcooled liquid VP: 5.95E-011 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):  7.164
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-018  atm-m3/mole
   Group Method:   1.44E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9982
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9823  (months      )
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4546
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4025
 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):  7.93E-009 Pa (5.95E-011 mm Hg)
  Log Koa (Koawin est  ): 19.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  378 
       Octanol/air (Koa) model:  1.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7557 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.187E+004
      Log Koc:  4.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.436E-002  L/mol-sec
  Kb Half-Life at pH 8:     180.835  days   
  Kb Half-Life at pH 7:       4.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.207 (BCF = 161.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.246E+014  hours   (1.769E+013 days)
    Half-Life from Model Lake : 4.632E+015  hours   (1.93E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.93e-007       1.25         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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