ChemSpider 2D Image | (+)-Curacin A | C23H35NOS

(+)-Curacin A

  • Molecular FormulaC23H35NOS
  • Average mass373.595 Da
  • Monoisotopic mass373.243927 Da
  • ChemSpider ID4445239

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-Curacin A
(4R)-4-[(1Z,5E,7E,11R)-11-Methoxy-8-methyl-1,5,7,13-tetradecatetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
(4R)-4-[(1Z,5E,7E,11R)-11-Methoxy-8-methyl-1,5,7,13-tetradecatetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
(4R)-4-[(1Z,5E,7E,11R)-11-Méthoxy-8-méthyl-1,5,7,13-tétradécatétraén-1-yl]-2-[(1R,2S)-2-méthylcyclopropyl]-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
(4R)-4-[(1Z,5E,7E,11R)-11-Methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole
155233-30-0 [RN]
Curacin A [Wiki]
Thiazole, 4,5-dihydro-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyl-1,5,7,13-tetradecatetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-, (4R)- [ACD/Index Name]
(R)-4-((1Z,5E,7E)-(R)-11-Methoxy-8-methyl-tetradeca-1,5,7,13-tetraenyl)-2-((1R,2S)-2-methyl-cyclopropyl)-4,5-dihydro-thiazole
146239-44-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11689 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.537
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6163.04
ACD/KOC (pH 5.5): 17590.01
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6626.14
ACD/KOC (pH 7.4): 18911.72
Polar Surface Area: 47 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 367.9±7.0 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) =  9.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  2.976e-005
       log Kow used: 9.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00040675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.805E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.57  (KowWin est)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2223
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4056
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.8661 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 314.4661 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.096 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.489 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   114.199997 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   121.199997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.450 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.616 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+006
      Log Koc:  6.077 

 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 = 1.286 (BCF = 19.31)
       log Kow used: 9.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.51  hours   (3.854 days)
    Half-Life from Model Lake :       1171  hours   (48.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00288         0.187        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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