ChemSpider 2D Image | CHEMBRDG-BB 5946575 | C17H21NO

CHEMBRDG-BB 5946575

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID726248

More details:

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

[(4-ETHYLPHENYL)METHYL][(2-METHOXYPHENYL)METHYL]AMINE
1-(4-Ethylphenyl)-N-(2-methoxybenzyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-N-(2-methoxybenzyl)methanamine [ACD/IUPAC Name]
1-(4-Éthylphényl)-N-(2-méthoxybenzyl)méthanamine [French] [ACD/IUPAC Name]
444907-83-9 [RN]
Benzenemethanamine, N-[(4-ethylphenyl)methyl]-2-methoxy- [ACD/Index Name]
CHEMBRDG-BB 5946575
N-(4-Ethylbenzyl)-1-(2-methoxyphenyl)methanamine
(4-ethylbenzyl)(2-methoxybenzyl)amine
(4-Ethyl-benzyl)-(2-methoxy-benzyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0038537.P001 [DBID]
CBMicro_038606 [DBID]
EU-0074686 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 366.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 156.4±13.2 °C
    Index of Refraction: 1.558
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.04
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 31.27
    ACD/KOC (pH 7.4): 174.78
    Polar Surface Area: 21 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 248.6±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-006  (Modified Grain method)
    Subcooled liquid VP: 6.69E-005 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):  42.34
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.222E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -6.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1323
 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):  0.00892 Pa (6.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4048 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.93E+004
      Log Koc:  4.693 

 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 = 2.659 (BCF = 456)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.953E+004  hours   (4147 days)
    Half-Life from Model Lake : 1.086E+006  hours   (4.525E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0381          2.24         1000       
   Water     12.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  6.91            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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