ChemSpider 2D Image | 6-(4-Methoxyphenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hexane-2,1'-cyclododecane]-3-ene | C28H36N2O

6-(4-Methoxyphenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hexane-2,1'-cyclododecane]-3-ene

  • Molecular FormulaC28H36N2O
  • Average mass416.598 Da
  • Monoisotopic mass416.282776 Da
  • ChemSpider ID3616754

More details:

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

6-(4-Methoxyphenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hexane-2,1'-cyclododecane]-3-ene [ACD/IUPAC Name]
Spiro[cyclododecane-1,2'-[1,3]diazabicyclo[3.1.0]hex[3]ene], 6'-(4-methoxyphenyl)-4'-phenyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 490.48
ACD/KOC (pH 5.5): 805.90
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 2559.35
ACD/KOC (pH 7.4): 4205.28
Polar Surface Area: 25 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 366.9±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) =  10.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  6.019e-006
       log Kow used: 10.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.07  (KowWin est)
  Log Kaw used:  -4.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4200
   Biowin2 (Non-Linear Model)     :   0.0570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7755  (months      )
   Biowin4 (Primary Survey Model) :   2.8872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3629
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3395 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.14E+007
      Log Koc:  7.057 

 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 = 0.598 (BCF = 3.967)
       log Kow used: 10.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2110  hours   (87.9 days)
    Half-Life from Model Lake : 2.319E+004  hours   (966.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0368          4.81         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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