ChemSpider 2D Image | (1R)-N-(2-Methylbenzyl)-1-phenylethanaminium | C16H20N

(1R)-N-(2-Methylbenzyl)-1-phenylethanaminium

  • Molecular FormulaC16H20N
  • Average mass226.336 Da
  • Monoisotopic mass226.159027 Da
  • ChemSpider ID5464537

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-N-(2-Methylbenzyl)-1-phenylethanaminium [ACD/IUPAC Name]
(1R)-N-(2-Methylbenzyl)-1-phenylethanaminium [German] [ACD/IUPAC Name]
(1R)-N-(2-Méthylbenzyl)-1-phényléthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, α-methyl-N-[(2-methylphenyl)methyl]-, (αR)- [ACD/Index Name]

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

ZINC04167729 [DBID]

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

Density:
Boiling Point: 329.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 149.6±11.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.82
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 26.76
ACD/KOC (pH 7.4): 145.73
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000368 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):  83.72
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9769
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1254
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0529
 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):  0.0491 Pa (0.000368 mm Hg)
  Log Koa (Koawin est  ): 9.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-005 
       Octanol/air (Koa) model:  0.000612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0022 
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.0467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8590 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.927E+004
      Log Koc:  4.773 

 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 = 2.540 (BCF = 346.8)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5529  hours   (230.4 days)
    Half-Life from Model Lake : 6.044E+004  hours   (2518 days)

 Removal In Wastewater Treatment:
    Total removal:              40.47  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0959          2.54         1000       
   Water     16              900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  6.16            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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