ChemSpider 2D Image | (7E,13Z,15E)-14,16-Dibromo-7,13,15-hexadecatrien-5-ynoic acid | C16H20Br2O2

(7E,13Z,15E)-14,16-Dibromo-7,13,15-hexadecatrien-5-ynoic acid

  • Molecular FormulaC16H20Br2O2
  • Average mass404.137 Da
  • Monoisotopic mass401.983002 Da
  • ChemSpider ID4905470
  • Double-bond stereo - Double-bond stereo


More details:






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

(7E,13Z,15E)-14,16-Dibrom-7,13,15-hexadecatrien-5-insäure [German] [ACD/IUPAC Name]
(7E,13Z,15E)-14,16-Dibromo-7,13,15-hexadecatrien-5-ynoic acid [ACD/IUPAC Name]
7,13,15-Hexadecatrien-5-ynoic acid, 14,16-dibromo-, (7E,13Z,15E)- [ACD/Index Name]
Acide (7E,13Z,15E)-14,16-dibromo-7,13,15-hexadécatrién-5-ynoïque [French] [ACD/IUPAC Name]
bryostatin 3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.4±6.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 732.93
ACD/KOC (pH 5.5): 2091.19
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 11.52
ACD/KOC (pH 7.4): 32.86
Polar Surface Area: 37 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 277.6±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-007 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):  0.02803
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -5.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5553
 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):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1812 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 128.0612 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.674944 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.243694 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.698 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    22.115 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+004
      Log Koc:  4.011 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+004  hours   (1199 days)
    Half-Life from Model Lake : 3.141E+005  hours   (1.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0305          2.06         1000       
   Water     2.94            900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  63.6            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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