ChemSpider 2D Image | norzoanthamine | C29H39NO5

norzoanthamine

  • Molecular FormulaC29H39NO5
  • Average mass481.624 Da
  • Monoisotopic mass481.282837 Da
  • ChemSpider ID10220837

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3S,4R,9S,12S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-en-8,11,25-trion [German] [ACD/IUPAC Name]
(1R,3S,4R,9S,12S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione [ACD/IUPAC Name]
(1R,3S,4R,9S,12S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentaméthyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ène-8,11,25-trione [French] [ACD/IUPAC Name]
(4aS,6aS,7S,7aS,9aS,11S,13R,15aR,16aS,16bR)-1,4a,5,7,7a,8,9,11,12,13,14,16,16a,16b-Tetradecahydro-2,7,7a,11,16a-pentamethyl-4H,10H-9a,13-epoxy-15a,7-(epoxyethano)azepino[1,2-a]naphtho[2,1-g]quinoline-4,6,18(6aH)-trione
(4aS,6aS,7S,7aS,9aS,11S,13R,15aR,16aS,16bR)-2,7,7a,11,16a-pentamethyl-1,4a,5,7,7a,8,9,11,12,13,14,16,16a,16b-tetradecahydro-4H,10H-9a,13-epoxy-15a,7-(epoxyethano)azepino[1,2-a]naphtho[2,1-g]quinoline-4,6,18(6aH)-trione
164991-65-5 [RN]
4H,10H-9a,13-Epoxy-15a,7-(epoxyethano)azepino[1,2-a]naphtho[2,1-g]quinoline-4,6,18(9H)-trione, 1,4a,5,6a,7,7a,8,11,12,13,14,16,16a,16b-tetradecahydro-2,7,7a,11,16a-pentamethyl-, (4aS,6aS,7S,7aS,9aS,11 S,13R,15aR,16aS,16bR)- [ACD/Index Name]
4H,10H-9a,13-epoxy-15a,7-(epoxyethano)azepino[1,2-a]naphtho[2,1-g]quinoline-4,6,18(9H)-trione, 1,4a,5,6a,7,7a,8,11,12,13,14,16,16a,16b-tetradecahydro-2,7,7a,11,16a-pentamethyl-, (4aS,6aS,7S,7aS,9aS,11S,13R,15aR,16aS,16bR)-
norzoanthamine [Wiki]
15-hydroxynorzoanthamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.1±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 153.13
ACD/KOC (pH 5.5): 1081.23
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.19
ACD/KOC (pH 7.4): 1914.79
Polar Surface Area: 73 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 378.7±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.0317
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -12.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7662
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2724  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3612
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1334
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  1.75E+006 
   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 = 143.3916 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1551
      Log Koc:  3.191 

 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 = 4.240 (BCF = 1.739e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+011  hours   (5.935E+009 days)
    Half-Life from Model Lake : 1.554E+012  hours   (6.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       5.84e-005       1.21         1000       
   Water     0.85            4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  43.2            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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