ChemSpider 2D Image | 1-Methyl-4-{2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-4-yl}piperazine | C28H35F3N2O2

1-Methyl-4-{2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-4-yl}piperazine

  • Molecular FormulaC28H35F3N2O2
  • Average mass488.585 Da
  • Monoisotopic mass488.265076 Da
  • ChemSpider ID8110856

More details:






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

1-Methyl-4-{2,2,8,8-tetramethyl-6-[3-(trifluormethyl)phenyl]-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-4-yl}piperazin [German] [ACD/IUPAC Name]
1-Methyl-4-{2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-4-yl}piperazine [ACD/IUPAC Name]
1-Méthyl-4-{2,2,8,8-tétraméthyl-6-[3-(trifluorométhyl)phényl]-3,4,7,8-tétrahydro-2H,6H-pyrano[3,2-g]chromén-4-yl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-methyl-4-[3,4,7,8-tetrahydro-2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-2H,6H-benzo[1,2-b:5,4-b']dipyran-4-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 32.66
ACD/KOC (pH 5.5): 76.77
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 1570.79
ACD/KOC (pH 7.4): 3691.97
Polar Surface Area: 25 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 421.9±3.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.4683
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9942 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 :   1.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5804  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8975  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1852
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  5.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 426.7470 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.046 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.012501 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.550 Min
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.396E+005
      Log Koc:  5.806 

 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 = 3.146 (BCF = 1399)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+007  hours   (4.815E+005 days)
    Half-Life from Model Lake : 1.261E+008  hours   (5.252E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00193         0.354        1000       
   Water     3.91            4.32e+003    1000       
   Soil      77.5            8.64e+003    1000       
   Sediment  18.6            3.89e+004    0          
     Persistence Time: 6.55e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement