ChemSpider 2D Image | laurencin | C17H23BrO3

laurencin

  • Molecular FormulaC17H23BrO3
  • Average mass355.267 Da
  • Monoisotopic mass354.083038 Da
  • ChemSpider ID4940923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

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(+)-Laurencin
(1R,3E)-1-[(2R,4Z,7S,8R)-7-Brom-8-ethyl-3,6,7,8-tetrahydro-2H-oxocin-2-yl]-3-hexen-5-in-1-yl-acetat [German] [ACD/IUPAC Name]
(1R,3E)-1-[(2R,4Z,7S,8R)-7-Bromo-8-ethyl-3,6,7,8-tetrahydro-2H-oxocin-2-yl]-3-hexen-5-yn-1-yl acetate [ACD/IUPAC Name]
2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-α-[(2E)-2-penten-4-yn-1-yl]-, acetate, (αR,2R,4Z,7S,8R)- [ACD/Index Name]
Acétate de (1R,3E)-1-[(2R,4Z,7S,8R)-7-bromo-8-éthyl-3,6,7,8-tétrahydro-2H-oxocin-2-yl]-3-hexén-5-yn-1-yle [French] [ACD/IUPAC Name]
laurencin
[(E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-α-2-penten-4-ynyl-, acetate, (2R-(2α(R*(E)),7β,8α))- (9CI)
2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-α-2-penten-4-ynyl-, acetate, (E)-(αR,2R,7S,8R)-
2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-α-2-penten-4-ynyl-, acetate, (E)-(αR,2R,7S,8R)- (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 122763 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.7±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.68
ACD/KOC (pH 5.5): 2602.34
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.68
ACD/KOC (pH 7.4): 2602.34
Polar Surface Area: 36 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 293.7±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-006  (Modified Grain method)
    Subcooled liquid VP: 2.41E-005 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):  0.5284
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -4.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2477
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4210
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.000668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.0508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.9041 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 164.7841 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.571751 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.140501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2567
      Log Koc:  3.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.940 (BCF = 871.2)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2287  hours   (95.28 days)
    Half-Life from Model Lake :  2.51E+004  hours   (1046 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0277          0.74         1000       
   Water     13.8            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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