ChemSpider 2D Image | 4-Amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)-3-methylbutyl]-5-methylhexanamide | C21H32N2O6

4-Amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)-3-methylbutyl]-5-methylhexanamide

  • Molecular FormulaC21H32N2O6
  • Average mass408.489 Da
  • Monoisotopic mass408.226044 Da
  • ChemSpider ID170466

More details:

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

4-Amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)-3-methylbutyl]-5-methylhexanamid [German] [ACD/IUPAC Name]
4-Amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)-3-methylbutyl]-5-methylhexanamide [ACD/IUPAC Name]
4-Amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromén-3-yl)-3-méthylbutyl]-5-méthylhexanamide [French] [ACD/IUPAC Name]
126262-07-5 [RN]
4-AMINO-2,3-DIHYDROXY-N-[1-(8-HYDROXY-1-OXO-3,4-DIHYDRO-2-BENZOPYRAN-3-YL)-3-METHYLBUTYL]-5-METHYLHEXANAMIDE
Hexonamide, 4-amino-4,5,6-trideoxy-N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-5-methyl-
Y 05460M-A
Y-05640M-A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 719.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.1±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.25
Polar Surface Area: 142 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 329.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-018  (Modified Grain method)
    Subcooled liquid VP: 3.22E-015 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):  181.5
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4162e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -15.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5792
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1154
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6924
 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):  4.29E-013 Pa (3.22E-015 mm Hg)
  Log Koa (Koawin est  ): 17.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+006 
       Octanol/air (Koa) model:  9.16E+004 
   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 = 193.2760 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 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    :  255
      Log Koc:  2.406 

 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 = 0.232 (BCF = 1.706)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+014  hours   (6.699E+012 days)
    Half-Life from Model Lake : 1.754E+015  hours   (7.308E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.024           1.33         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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