ChemSpider 2D Image | Stachybotrylactam | C23H31NO4

Stachybotrylactam

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID9638127

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,4a'S,6'R,8a'S)-4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one [ACD/IUPAC Name]
163391-76-2 [RN]
Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-, (2R,2'R,4a'S,6'R,8a'S)- [ACD/Index Name]
Stachybotrylactam
(1'R,2'R,4'aS,6'R,8'aS)-3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one
(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
MFCD11111620

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 334.8±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.00
ACD/KOC (pH 5.5): 1460.28
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.24
ACD/KOC (pH 7.4): 1446.38
Polar Surface Area: 79 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 299.3±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-015  (Modified Grain method)
    Subcooled liquid VP: 2.09E-012 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):  0.7957
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -16.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6835
   Biowin2 (Non-Linear Model)     :   0.4770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3300
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2475
 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):  2.79E-010 Pa (2.09E-012 mm Hg)
  Log Koa (Koawin est  ): 21.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  3.79E+008 
   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 = 238.8787 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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    :  1.29E+004
      Log Koc:  4.111 

 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 = 3.136 (BCF = 1369)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.613E+014  hours   (3.172E+013 days)
    Half-Life from Model Lake : 8.305E+015  hours   (3.46E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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-006        1.07         1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

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