ChemSpider 2D Image | 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE | C19H16F2N6O

1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

  • Molecular FormulaC19H16F2N6O
  • Average mass382.367 Da
  • Monoisotopic mass382.135376 Da
  • ChemSpider ID8061922

More details:






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

1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
2-Pyridinecarbonitrile, 5-[(4'-amino-5',8'-difluorospiro[piperidine-4,2'(1'H)-quinazolin]-1-yl)carbonyl]- [ACD/Index Name]
5-[(4'-Amino-5',8'-difluor-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-2-pyridincarbonitril [German] [ACD/IUPAC Name]
5-[(4'-Amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-2-pyridinecarbonitrile [ACD/IUPAC Name]
5-[(4'-Amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
253771-21-0 [RN]
5-({4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)pyridine-2-carbonitrile
5-(4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazolin]-1-ylcarbonyl)picolinonitrile
5-(4-Amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile
5-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 652.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.5±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 29.74
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.46
Polar Surface Area: 107 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 251.2±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  70.72
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6053.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -18.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1096
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1960
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6600
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 20.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  3.82E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9277 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.662E+004
      Log Koc:  4.564 

 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 = 0.635 (BCF = 4.312)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+017  hours   (5.645E+015 days)
    Half-Life from Model Lake : 1.478E+018  hours   (6.159E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.25e-011       3.67         1000       
   Water     31              4.32e+003    1000       
   Soil      68.9            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 2.41e+003 hr




                    

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