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Search term: MF = 'C_{17}H_{18}FN'
ChemSpider 2D Image | (2R)-N-Benzyl-5-fluoro-1,2,3,4-tetrahydro-2-naphthalenamine | C17H18FN

(2R)-N-Benzyl-5-fluoro-1,2,3,4-tetrahydro-2-naphthalenamine

  • Molecular FormulaC17H18FN
  • Average mass255.330 Da
  • Monoisotopic mass255.142334 Da
  • ChemSpider ID8690581

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-N-Benzyl-5-fluor-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(2R)-N-Benzyl-5-fluoro-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
(2R)-N-Benzyl-5-fluoro-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
(2R)-N-benzyl-5-fluoro-1,2,3,4-tetrahydronaphthalen-2-amine
2-Naphthalenamine, 5-fluoro-1,2,3,4-tetrahydro-N-(phenylmethyl)-, (2R)- [ACD/Index Name]
Benzyl-((R)-5-fluoro-1,2,3,4-tetrahydro-naphthalen-2-yl)-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.4±27.9 °C
Index of Refraction: 1.590
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 6.52
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 34.54
ACD/KOC (pH 7.4): 158.74
Polar Surface Area: 12 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 226.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  32.66
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -3.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9079
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0788
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2059
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 8.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  5.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.00451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5283 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.864000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.984 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+005
      Log Koc:  5.117 

 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 = 2.761 (BCF = 576.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      286.9  hours   (11.95 days)
    Half-Life from Model Lake :       3263  hours   (136 days)

 Removal In Wastewater Treatment:
    Total removal:              55.55  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.96  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.033           0.8          1000       
   Water     15.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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