ChemSpider 2D Image | N-[(2S,4R)-4-Phenyl-1,2,3,4-tetrahydro-2-naphthalenyl]propanamide | C19H21NO

N-[(2S,4R)-4-Phenyl-1,2,3,4-tetrahydro-2-naphthalenyl]propanamide

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID5037057

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-[(2S,4R)-4-Phényl-1,2,3,4-tétrahydro-2-naphtalényl]propanamide [French] [ACD/IUPAC Name]
N-[(2S,4R)-4-Phenyl-1,2,3,4-tetrahydro-2-naphthalenyl]propanamide [ACD/IUPAC Name]
N-[(2S,4R)-4-Phenyl-1,2,3,4-tetrahydro-2-naphthalinyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[(2S,4R)-1,2,3,4-tetrahydro-4-phenyl-2-naphthalenyl]- [ACD/Index Name]
134865-74-0 [RN]
2-(Aminomethyl)benzenesulfonamide [ACD/IUPAC Name]
4-P-PDOT
N-[(2S,4R)-4-Phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide

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

NCGC00024953-01 [DBID]
Tocris-1034 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 292.0±13.7 °C
Index of Refraction: 1.596
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.50
ACD/KOC (pH 5.5): 3400.11
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.50
ACD/KOC (pH 7.4): 3400.12
Polar Surface Area: 29 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 251.5±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  6.643
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0621
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7098
 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):  7.44E-005 Pa (5.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1689 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+005
      Log Koc:  5.152 

 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 = 2.353 (BCF = 225.4)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.377E+006  hours   (2.24E+005 days)
    Half-Life from Model Lake : 5.866E+007  hours   (2.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00383         7.51         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.38            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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