ChemSpider 2D Image | U75302 | C22H35NO3

U75302

  • Molecular FormulaC22H35NO3
  • Average mass361.518 Da
  • Monoisotopic mass361.261688 Da
  • ChemSpider ID4952530
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5S)-6-{6-[(1E,3R,5Z)-3-Hydroxy-1,5-undecadien-1-yl]-2-pyridinyl}-1,5-hexandiol [German] [ACD/IUPAC Name]
(5S)-6-{6-[(1E,3R,5Z)-3-Hydroxy-1,5-undecadien-1-yl]-2-pyridinyl}-1,5-hexanediol [ACD/IUPAC Name]
(5S)-6-{6-[(1E,3R,5Z)-3-Hydroxy-1,5-undécadién-1-yl]-2-pyridinyl}-1,5-hexanediol [French] [ACD/IUPAC Name]
1,5-Hexanediol, 6-[6-[(1E,3R,5Z)-3-hydroxy-1,5-undecadien-1-yl]-2-pyridinyl]-, (5S)- [ACD/Index Name]
U75302
(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol
(5S)-6-{6-[(1E,3R,5Z)-3-HYDROXYUNDECA-1,5-DIEN-1-YL]PYRIDIN-2-YL}HEXANE-1,5-DIOL
1,5-Hexanediol, 6-(6-(3-hydroxy-1,5-undecadienyl)-2-pyridinyl)-, (R-(R*,S*-(E,Z)))-
116897-14-4 [RN]
119477-85-9 [RN]
More...

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

U 75302 [DBID]
U-75302 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.8±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 195.55
ACD/KOC (pH 5.5): 1438.02
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.76
ACD/KOC (pH 7.4): 1741.01
Polar Surface Area: 74 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 341.4±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.5104
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0602
   Biowin2 (Non-Linear Model)     :   0.8820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8963  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6782
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  28.1 
   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 = 148.5573 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.7573 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.864 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.784 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.825001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    33.650002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.387 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.817 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.05E+004
      Log Koc:  4.312 

 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 = 1.269 (BCF = 18.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+008  hours   (4.335E+006 days)
    Half-Life from Model Lake : 1.135E+009  hours   (4.729E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0665          0.77         1000       
   Water     20.6            360          1000       
   Soil      67.2            720          1000       
   Sediment  12.2            3.24e+003    0          
     Persistence Time: 531 hr




                    

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