ChemSpider 2D Image | N-(3-Ethoxy-4-methoxybenzyl)cyclopentanamine | C15H23NO2

N-(3-Ethoxy-4-methoxybenzyl)cyclopentanamine

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID677639

More details:






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

Benzenemethanamine, N-cyclopentyl-3-ethoxy-4-methoxy- [ACD/Index Name]
Cyclopentyl-(3-ethoxy-4-methoxy-benzyl)-amine
N-(3-Ethoxy-4-methoxybenzyl)cyclopentanamin [German] [ACD/IUPAC Name]
N-(3-Ethoxy-4-methoxybenzyl)cyclopentanamine [ACD/IUPAC Name]
N-(3-Éthoxy-4-méthoxybenzyl)cyclopentanamine [French] [ACD/IUPAC Name]
499997-32-9 [RN]
MFCD01469598
N-(3-ETHOXY-4-METHOXY BENZYL)CYCLO PENTANAMINE
N-(3-ETHOXY-4-METHOXYBENZYL)CYCLOPENTANAMINE 95%
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanamine

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

AG-690/13701714 [DBID]
BAS 01124870 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 357.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 151.2±13.2 °C
Index of Refraction: 1.527
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.98
Polar Surface Area: 30 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 238.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  275
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.283E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5046
   Biowin6 (MITI Non-Linear Model):   0.3119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5020
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 9.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.00198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9969 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1219
      Log Koc:  3.086 

 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 = 1.956 (BCF = 90.44)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+005  hours   (4511 days)
    Half-Life from Model Lake : 1.181E+006  hours   (4.922E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0349          1.76         1000       
   Water     14.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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