ChemSpider 2D Image | 3,7-Bis[4-(trifluoromethyl)phenyl]-1,5,3,7-dioxadiazocane | C18H16F6N2O2

3,7-Bis[4-(trifluoromethyl)phenyl]-1,5,3,7-dioxadiazocane

  • Molecular FormulaC18H16F6N2O2
  • Average mass406.322 Da
  • Monoisotopic mass406.111603 Da
  • ChemSpider ID116972

More details:






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

2H,6H-1,5,3,7-Dioxadiazocine, tetrahydro-3,7-bis[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
3,7-Bis[4-(trifluormethyl)phenyl]-1,5,3,7-dioxadiazocan [German] [ACD/IUPAC Name]
3,7-Bis[4-(trifluoromethyl)phenyl]-1,5,3,7-dioxadiazocane [ACD/IUPAC Name]
3,7-Bis[4-(trifluorométhyl)phényl]-1,5,3,7-dioxadiazocane [French] [ACD/IUPAC Name]
2H,6H-1,5,3,7-Dioxadiazocine, tetrahydro-3,7-bis(4-(trifluoromethyl)phenyl)-
3,7-bis-(4-trifluoromethylphenyl)-1,5,3,7-dioxadiazocane
3,7-BIS(4-TRIFLUOROMETHYLPHENYL)-1,5,3,7-DIOXADIAZOCANE
77767-16-9 [RN]
82231-98-9 [RN]
Tetrahydro-3,7-bis(4-(trifluoromethyl)phenyl)-2H,6H-1,5,3,7-dioxadiazocine

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

BRN 4583147 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.6±28.7 °C
Index of Refraction: 1.493
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.37
ACD/KOC (pH 5.5): 3074.17
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 523.37
ACD/KOC (pH 7.4): 3074.17
Polar Surface Area: 25 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 301.5±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  0.05645
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.336E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -2.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5920
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1172  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4145
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0716
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  3.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.8588 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.432 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6447
      Log Koc:  3.809 

 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 = 3.533 (BCF = 3414)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.79  hours
    Half-Life from Model Lake :      428.6  hours   (17.86 days)

 Removal In Wastewater Treatment:
    Total removal:              88.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.40  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0081          0.948        1000       
   Water     2.48            4.32e+003    1000       
   Soil      63.4            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 6.56e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement