ChemSpider 2D Image | Croomine | C18H27NO4

Croomine

  • Molecular FormulaC18H27NO4
  • Average mass321.411 Da
  • Monoisotopic mass321.194000 Da
  • ChemSpider ID2342355

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3'S,4R,9a'S)-4-Methyl-3'-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]decahydro-5H-spiro[furan-2,9'-pyrrolo[1,2-a]azepin]-5-one [ACD/IUPAC Name]
Croomine
Spiro[furan-2(5H),9'-[9H]pyrrolo[1,2-a]azepin]-5-one, decahydro-4-methyl-3'-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,3'S,4R,9a'S)- [ACD/Index Name]
(2S,3'S,4R,9'AS)-4-METHYL-3'-[(2S,4S)-4-METHYL-5-OXOOXOLAN-2-YL]-OCTAHYDROSPIRO[OXOLANE-2,9'-PYRROLO[1,2-A]AZEPINE]-5-ONE
71239-66-2 [RN]
Spiro(furan-2(5H),9'-(9H)pyrrolo(1,2-a)azepin)-5-one, decahydro-4-methyl-3'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3'S-(3'α(2R*,4R*),9'α(S*),9'aalpha))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 270.1±25.9 °C
Index of Refraction: 1.550
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.21
Polar Surface Area: 56 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 265.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.07E-007 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):  5113
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6470
   Biowin6 (MITI Non-Linear Model):   0.2654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1513
 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):  2.76E-005 Pa (2.07E-007 mm Hg)
  Log Koa (Koawin est  ): 9.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.797 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.0757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7660 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3032
      Log Koc:  3.482 

 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 = 0.438 (BCF = 2.743)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.93E+006  hours   (2.471E+005 days)
    Half-Life from Model Lake : 6.469E+007  hours   (2.696E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0119          4.02         1000       
   Water     33.6            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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