ChemSpider 2D Image | N-{(2R)-6-[(2,3-Dihydroxybenzoyl)amino]-1-hydroxy-2-hexanyl}-2,3-dihydroxybenzamide | C20H24N2O7

N-{(2R)-6-[(2,3-Dihydroxybenzoyl)amino]-1-hydroxy-2-hexanyl}-2,3-dihydroxybenzamide

  • Molecular FormulaC20H24N2O7
  • Average mass404.414 Da
  • Monoisotopic mass404.158356 Da
  • ChemSpider ID8063142

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzamide, N-[(5R)-5-[(2,3-dihydroxybenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxy- [ACD/Index Name]
N-{(2R)-6-[(2,3-Dihydroxybenzoyl)amino]-1-hydroxy-2-hexanyl}-2,3-dihydroxybenzamid [German] [ACD/IUPAC Name]
N-{(2R)-6-[(2,3-Dihydroxybenzoyl)amino]-1-hydroxy-2-hexanyl}-2,3-dihydroxybenzamide [ACD/IUPAC Name]
N-{(2R)-6-[(2,3-Dihydroxybenzoyl)amino]-1-hydroxy-2-hexanyl}-2,3-dihydroxybenzamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494327/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 705.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.6±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.90
ACD/KOC (pH 5.5): 204.52
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 8.46
ACD/KOC (pH 7.4): 145.32
Polar Surface Area: 159 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 288.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-021  (Modified Grain method)
    Subcooled liquid VP: 8.75E-018 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):  167.2
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47422 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -24.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5973
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.1609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4525
 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):  1.17E-015 Pa (8.75E-018 mm Hg)
  Log Koa (Koawin est  ): 26.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+009 
       Octanol/air (Koa) model:  5.7E+013 
   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 =  78.5340 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 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    :  6569
      Log Koc:  3.818 

 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 = 0.287 (BCF = 1.936)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.292E+022  hours   (3.455E+021 days)
    Half-Life from Model Lake : 9.045E+023  hours   (3.769E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       3.44e-008       3.27         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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