ChemSpider 2D Image | Resolvin D1 | C22H32O5

Resolvin D1

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID17216236
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

Resolvin D1
(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-Trihydroxy-4,9,11,13,15,19-docosahexaenoic acid [ACD/IUPAC Name]
(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-Trihydroxy-4,9,11,13,15,19-docosahexaensäure [German] [ACD/IUPAC Name]
4,9,11,13,15,19-Docosahexaenoic acid, 7,8,17-trihydroxy-, (4Z,7S,9E,11E,13Z,15E,17S,19Z)- [ACD/Index Name]
Acide (4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxy-4,9,11,13,15,19-docosahexaénoïque [French] [ACD/IUPAC Name]
(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
7S,8,17S-Trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoate
7S,8,17S-Trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid
RvD1

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 609.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 336.3±28.0 °C
Index of Refraction: 1.559
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 5.50
ACD/KOC (pH 5.5): 62.25
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 341.6±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-015  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  1.817
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  695.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2256
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5100  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3475  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4264
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2260
 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):  6.56E-011 Pa (4.92E-013 mm Hg)
  Log Koa (Koawin est  ): 14.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+004 
       Octanol/air (Koa) model:  79.6 
   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 = 387.5254 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 402.7254 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.873 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.122 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.529999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.529999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    45.175 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    32.659 Min (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    :  535.9
      Log Koc:  2.729 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.856E+008  hours   (2.44E+007 days)
    Half-Life from Model Lake : 6.388E+009  hours   (2.662E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0566          0.352        1000       
   Water     25.8            208          1000       
   Soil      69.1            416          1000       
   Sediment  5.08            1.87e+003    0          
     Persistence Time: 294 hr




                    

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