ChemSpider 2D Image | Celastramycin A | C17H18Cl3NO3

Celastramycin A

  • Molecular FormulaC17H18Cl3NO3
  • Average mass390.689 Da
  • Monoisotopic mass389.035217 Da
  • ChemSpider ID8084112

More details:

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

(3-Chlor-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichlor-1H-pyrrol-2-yl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichloro-1H-pyrrol-2-yl)methanone [ACD/IUPAC Name]
(3-Chloro-5-hexyl-2,6-dihydroxyphényl)(4,5-dichloro-1H-pyrrol-2-yl)méthanone [French] [ACD/IUPAC Name]
491600-94-3 [RN]
Celastramycin A
Methanone, (3-chloro-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichloro-1H-pyrrol-2-yl)- [ACD/Index Name]
(3-chloro-5-hexyl-2,6-dihydroxyphenyl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone
(3-chloro-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichloro-1H-pyrrol-3-yl)-methanone
[491600-94-3] [RN]
188988-62-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 266.2±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 273067.34
ACD/KOC (pH 5.5): 262027.50
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 27400.80
ACD/KOC (pH 7.4): 26293.01
Polar Surface Area: 73 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 277.4±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-012  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  0.004623
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0298  (months      )
   Biowin4 (Primary Survey Model) :   3.0457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0267
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2072
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 15.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  2.09E+003 
   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 =  17.1879 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.614E+005
      Log Koc:  5.417 

 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 = 2.799 (BCF = 629.5)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+007  hours   (4.637E+005 days)
    Half-Life from Model Lake : 1.214E+008  hours   (5.058E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0698          14.9         1000       
   Water     1.33            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 5.24e+003 hr

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