ChemSpider 2D Image | pretazettine | C18H21NO5

pretazettine

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID66088
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,4aS,6aR,8R,13bS)-3-Methoxy-5-methyl-3,4,4a,5,6,6a-hexahydro-8H-[1,3]dioxolo[6,7]isochromeno[3,4-c]indol-8-ol [ACD/IUPAC Name]
(3S,4aS,6aR,8R,13bS)-3-Methoxy-5-methyl-3,4,4a,5,6,6a-hexahydro-8H-[1,3]dioxolo[6,7]isochromeno[3,4-c]indol-8-ol [German] [ACD/IUPAC Name]
(3S,4aS,6aR,8R,13bS)-3-Méthoxy-5-méthyl-3,4,4a,5,6,6a-hexahydro-8H-[1,3]dioxolo[6,7]isochroméno[3,4-c]indol-8-ol [French] [ACD/IUPAC Name]
17322-84-8 [RN]
8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol, 3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,8R,13bS)- [ACD/Index Name]
pretazettine
(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
19625-18-4 [RN]
3,4,4a,5,6,6a-Hexahydro-3-methoxy-5-methyl-8H- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS004444 [DBID]
AIDS-004444 [DBID]
AIDS012199 [DBID]
AIDS-012199 [DBID]
C08536 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 499.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 255.9±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.48
Polar Surface Area: 60 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 234.8±5.0 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) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 4E-008 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):  1e+006
       log Kow used: -2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -15.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.1041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1833
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7396
 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):  5.33E-006 Pa (4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  6.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.9755 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+014  hours   (9.585E+012 days)
    Half-Life from Model Lake :  2.51E+015  hours   (1.046E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.5e-009        1.11         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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