ChemSpider 2D Image | prostaglandin F2alpha dimethylamine | C22H41NO3

prostaglandin F2α dimethylamine

  • Molecular FormulaC22H41NO3
  • Average mass367.566 Da
  • Monoisotopic mass367.308655 Da
  • ChemSpider ID4446227
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5Z,9α,11α,13E,15S)-1-(Dimethylamino)prosta-5,13-dien-9,11,15-triol [German] [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S)-1-(Dimethylamino)prosta-5,13-diene-9,11,15-triol [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S)-1-(Diméthylamino)prosta-5,13-diène-9,11,15-triol [French] [ACD/IUPAC Name]
Prosta-5,13-diene-9,11,15-triol, 1-(dimethylamino)-, (5Z,9α,11α,13E,15S)- [ACD/Index Name]
prostaglandin F2α dimethylamine
(1R,3S,4R,5R)-4-[(Z)-7-(dimethylamino)hept-2-enyl]-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
1-dimethylamino-9S,11R,15S-trihydroxy-5Z,13E-prostadiene
67508-09-2 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73741
N,N-DIMETHYL-9α,11α,15S-TRIHYDROXY-PROSTA-5Z,13E-DIEN-1-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03010114 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 218.1±27.4 °C
Index of Refraction: 1.548
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 64 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 353.0±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  7.493
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5067
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5852
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.91E-009 Pa (7.43E-011 mm Hg)
  Log Koa (Koawin est  ): 12.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  303 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7065 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 244.9064 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 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    :  6806
      Log Koc:  3.833 

 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 = 1.743 (BCF = 55.35)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.44E+006  hours   (3.517E+005 days)
    Half-Life from Model Lake : 9.207E+007  hours   (3.836E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0502          0.543        1000       
   Water     22              360          1000       
   Soil      70              720          1000       
   Sediment  7.88            3.24e+003    0          
     Persistence Time: 505 hr




                    

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