ChemSpider 2D Image | (1R,8R)-4,5-Dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.0~2,7~]undeca-2,4,6-triene-1-carboxamide | C21H18FN5O

(1R,8R)-4,5-Dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID5663137

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,8R)-4,5-Dicyan-N-(2-fluorphenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-carboxamid [German] [ACD/IUPAC Name]
(1R,8R)-4,5-Dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide [ACD/IUPAC Name]
(1R,8R)-4,5-Dicyano-N-(2-fluorophényl)-8,11,11-triméthyl-3,6-diazatricyclo[6.2.1.02,7]undéca-2,4,6-triène-1-carboxamide [French] [ACD/IUPAC Name]
5,8-Methanoquinoxaline-5(6H)-carboxamide, 2,3-dicyano-N-(2-fluorophenyl)-7,8-dihydro-8,9,9-trimethyl-, (5R,8R)- [ACD/Index Name]

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

ZINC04727514 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 589.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.15
ACD/KOC (pH 5.5): 548.90
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.13
ACD/KOC (pH 7.4): 548.68
Polar Surface Area: 102 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 274.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  4.543
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.176E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0312
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1590
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5949
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 18.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  2.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4787 E-12 cm3/molecule-sec
      Half-Life =     1.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.397E+004
      Log Koc:  4.380 

 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 = 1.748 (BCF = 55.99)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.288E+013  hours   (1.37E+012 days)
    Half-Life from Model Lake : 3.587E+014  hours   (1.495E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       8.39e-008       30.3         1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

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