ChemSpider 2D Image | (2S,4R)-4-Phenyl-N-(3-phenylpropyl)-1,2,3,4-tetrahydro-2-naphthalenamine | C25H27N

(2S,4R)-4-Phenyl-N-(3-phenylpropyl)-1,2,3,4-tetrahydro-2-naphthalenamine

  • Molecular FormulaC25H27N
  • Average mass341.489 Da
  • Monoisotopic mass341.214355 Da
  • ChemSpider ID8558146

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-4-Phényl-N-(3-phénylpropyl)-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
(2S,4R)-4-Phenyl-N-(3-phenylpropyl)-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
(2S,4R)-4-Phenyl-N-(3-phenylpropyl)-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(2S,4R)-4-phenyl-N-(3-phenylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
2-Naphthalenamine, 1,2,3,4-tetrahydro-4-phenyl-N-(3-phenylpropyl)-, (2S,4R)- [ACD/Index Name]
(3-Phenyl-propyl)-((2S,4R)-4-phenyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338437/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 271.6±24.2 °C
Index of Refraction: 1.620
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 8.71
ACD/KOC (pH 5.5): 21.84
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 39.27
ACD/KOC (pH 7.4): 98.41
Polar Surface Area: 12 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 313.7±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.214
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1590
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2398
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7911 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.712E+007
      Log Koc:  7.234 

 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 = 4.278 (BCF = 1.896e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.197E+004  hours   (3415 days)
    Half-Life from Model Lake : 8.944E+005  hours   (3.726E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0273          2.07         1000       
   Water     2.64            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  63.9            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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