ChemSpider 2D Image | (6S)-1-[(2R)-2-Aziridinyl]-6,7-bis(4-hydroxyphenyl)-5-nonanone | C23H29NO3

(6S)-1-[(2R)-2-Aziridinyl]-6,7-bis(4-hydroxyphenyl)-5-nonanone

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID115559
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(6S)-1-[(2R)-2-Aziridinyl]-6,7-bis(4-hydroxyphenyl)-5-nonanon [German] [ACD/IUPAC Name]
(6S)-1-[(2R)-2-Aziridinyl]-6,7-bis(4-hydroxyphenyl)-5-nonanone [ACD/IUPAC Name]
(6S)-1-[(2R)-2-Aziridinyl]-6,7-bis(4-hydroxyphényl)-5-nonanone [French] [ACD/IUPAC Name]
5-Nonanone, 1-[(2R)-2-aziridinyl]-6,7-bis(4-hydroxyphenyl)-, (6S)- [ACD/Index Name]
1-(N-Aziridinyl)-6,7-bis(4-hydroxyphenyl)-5-nonanone
110576-20-0 [RN]
5-Nonanone, 1-(2-aziridinyl)-6,7-bis(4-hydroxyphenyl)-, (R*,S*)-
5-Nonanone,1-(2-aziridinyl)-6,7-bis(4-hydroxyphenyl)-, (R*,S*)- (9CI)
Ketononestrol aziridine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 521.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 269.0±27.3 °C
Index of Refraction: 1.586
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 19.41
ACD/KOC (pH 7.4): 174.39
Polar Surface Area: 79 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 319.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-012  (Modified Grain method)
    Subcooled liquid VP: 3.17E-010 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):  38.43
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.599E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0742
   Biowin2 (Non-Linear Model)     :   0.8051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2242
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1734
 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):  4.23E-008 Pa (3.17E-010 mm Hg)
  Log Koa (Koawin est  ): 20.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71 
       Octanol/air (Koa) model:  4.95E+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 = 107.8299 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 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    :  1.208E+006
      Log Koc:  6.082 

 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 = 2.626 (BCF = 423)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.436E+014  hours   (1.848E+013 days)
    Half-Life from Model Lake :  4.84E+015  hours   (2.016E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       7.1e-008        2.38         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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