ChemSpider 2D Image | Hemibastadinol 1 | C17H17Br2NO4

Hemibastadinol 1

  • Molecular FormulaC17H17Br2NO4
  • Average mass459.129 Da
  • Monoisotopic mass456.952423 Da
  • ChemSpider ID8564908

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(3-Brom-4-hydroxyphenyl)-N-[2-(3-brom-4-hydroxyphenyl)ethyl]-2-hydroxypropanamid [German] [ACD/IUPAC Name]
(2S)-3-(3-Bromo-4-hydroxyphenyl)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxypropanamide [ACD/IUPAC Name]
(2S)-3-(3-Bromo-4-hydroxyphényl)-N-[2-(3-bromo-4-hydroxyphényl)éthyl]-2-hydroxypropanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 3-bromo-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-α,4-dihydroxy-, (αS)- [ACD/Index Name]
Hemibastadinol 1

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

Density: 1.7±0.1 g/cm3
Boiling Point: 652.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.5±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 205.12
ACD/KOC (pH 5.5): 1571.36
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 173.62
ACD/KOC (pH 7.4): 1330.00
Polar Surface Area: 90 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 265.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-015  (Modified Grain method)
    Subcooled liquid VP: 3.33E-013 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):  14.06
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.555E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -17.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0181
   Biowin2 (Non-Linear Model)     :   0.4784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0326
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3936
 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):  4.44E-011 Pa (3.33E-013 mm Hg)
  Log Koa (Koawin est  ): 20.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E+004 
       Octanol/air (Koa) model:  7.59E+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 =  44.9604 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.855 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    :  1.624E+004
      Log Koc:  4.211 

 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 = 0.547 (BCF = 3.522)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+016  hours   (6.914E+014 days)
    Half-Life from Model Lake :  1.81E+017  hours   (7.543E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.78e-006       5.71         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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