ChemSpider 2D Image | 1-(3,4-Dihydro-2H-chromen-2-yl)-N-{[5-(4-fluorophenyl)-3-pyridinyl]methyl}methanamine | C22H21FN2O


  • Molecular FormulaC22H21FN2O
  • Average mass348.413 Da
  • Monoisotopic mass348.163788 Da
  • ChemSpider ID2319847

More details:

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

1-(3,4-Dihydro-2H-chromen-2-yl)-N-{[5-(4-fluorophenyl)-3-pyridinyl]methyl}methanamine [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-chromén-2-yl)-N-{[5-(4-fluorophényl)-3-pyridinyl]méthyl}méthanamine [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-chromen-2-yl)-N-{[5-(4-fluorphenyl)-3-pyridinyl]methyl}methanamin [German] [ACD/IUPAC Name]
3-Pyridinemethanamine, N-[(3,4-dihydro-2H-1-benzopyran-2-yl)methyl]-5-(4-fluorophenyl)- [ACD/Index Name]
177975-08-5 [RN]

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

EMD 128130 [DBID]
EMD 77697 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.9±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 53.37
ACD/KOC (pH 5.5): 208.01
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1452.19
ACD/KOC (pH 7.4): 5660.25
Polar Surface Area: 34 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 297.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-007 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):  8.559
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0425
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6996  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0514
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5990
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9561 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.35E+006
      Log Koc:  6.525 

 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 = 2.796 (BCF = 624.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+009  hours   (7.797E+007 days)
    Half-Life from Model Lake : 2.041E+010  hours   (8.506E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       7.46e-006       1.95         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr


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