ChemSpider 2D Image | (1Z)-3-Acetoxy-1-(5-methyl-2,3-dihydrocyclopenta[b]oxireno[c]pyridin-7(1aH)-ylidene)-2-butanyl 2-methylpropanoate | C19H25NO5

(1Z)-3-Acetoxy-1-(5-methyl-2,3-dihydrocyclopenta[b]oxireno[c]pyridin-7(1aH)-ylidene)-2-butanyl 2-methylpropanoate

  • Molecular FormulaC19H25NO5
  • Average mass347.405 Da
  • Monoisotopic mass347.173279 Da
  • ChemSpider ID4948113

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-3-Acetoxy-1-(5-methyl-2,3-dihydrocyclopenta[b]oxireno[c]pyridin-7(1aH)-yliden)-2-butanyl-2-methylpropanoat [German] [ACD/IUPAC Name]
(1Z)-3-Acetoxy-1-(5-methyl-2,3-dihydrocyclopenta[b]oxireno[c]pyridin-7(1aH)-ylidene)-2-butanyl 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (1Z)-3-acétoxy-1-(5-méthyl-2,3-dihydrocyclopenta[b]oxiréno[c]pyridin-7(1aH)-ylidène)-2-butanyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 2-(acetyloxy)-1-((2,3-dihydro-5-methylcyclopent(b)oxireno(c)pyridin-7(1aH)-ylidene)methyl)propyl ester, (Z)-(+)-
Propanoic acid, 2-methyl-, 2-(acetyloxy)-1-[(Z)-(2,3-dihydro-5-methylcyclopent[b]oxireno[c]pyridin-7(1aH)-ylidene)methyl]propyl ester [ACD/Index Name]
145458-91-9 [RN]
5-Methyl-7-(2'-(2''-methylpropionyloxy)-3'-acetoxy)butylidene-1a,2,3,7-tetrahydrocyclopent(b)oxireno(c)pyridine
Kobutimycin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 181.6±23.2 °C
Index of Refraction: 1.582
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.51
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 56.50
Polar Surface Area: 77 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 272.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.664
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.079E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -8.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3992
   Biowin2 (Non-Linear Model)     :   0.7468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3495
   Biowin6 (MITI Non-Linear Model):   0.1071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6547
 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):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 12.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.4980 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.261 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  977
      Log Koc:  2.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.184E-002  L/mol-sec
  Kb Half-Life at pH 8:      87.349  days   
  Kb Half-Life at pH 7:       2.391  years  

  Total Ka (acid-catalyzed) at 25 deg C :  5.910E+009  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.385E+009  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.001  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.005  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.894 (BCF = 782.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.745E+006  hours   (1.977E+005 days)
    Half-Life from Model Lake : 5.176E+007  hours   (2.157E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00144         0.434        1000       
   Water     9.91            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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