ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)cyclopentanamine | C14H21NO2

N-(3,4-Dimethoxybenzyl)cyclopentanamine

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID677869

More details:






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

Benzenemethanamine, N-cyclopentyl-3,4-dimethoxy- [ACD/Index Name]
Cyclopentyl-(3,4-dimethoxy-benzyl)-amine
N-(3,4-Dimethoxybenzyl)cyclopentanamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)cyclopentanamine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)cyclopentanamine [French] [ACD/IUPAC Name]
356091-42-4 [RN]
CYCLOPENTYL(3,4-DIMETHOXYBENZYL)AMINE
MFCD01468866 [MDL number]
N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine

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

BAS 01124663 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 342.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 143.1±13.2 °C
    Index of Refraction: 1.531
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.57
    Polar Surface Area: 30 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 39.5±5.0 dyne/cm
    Molar Volume: 222.6±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) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  328.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  96.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.64E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000428 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):  862.5
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  311.65 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.44E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.102E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -6.580  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.540
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0532
       Biowin2 (Non-Linear Model)     :   0.9949
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5873  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7057  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4969
       Biowin6 (MITI Non-Linear Model):   0.3066
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4760
     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):  0.0571 Pa (0.000428 mm Hg)
      Log Koa (Koawin est  ): 9.540
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.26E-005 
           Octanol/air (Koa) model:  0.000851 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0019 
           Mackay model           :  0.00419 
           Octanol/air (Koa) model:  0.0638 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.6531 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.913 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00304 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  661.1
          Log Koc:  2.820 
    
     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 = 1.578 (BCF = 37.86)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.395E+005  hours   (5811 days)
        Half-Life from Model Lake : 1.522E+006  hours   (6.34E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.36  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  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       0.0311          1.83         1000       
       Water     15.5            900          1000       
       Soil      84.1            1.8e+003     1000       
       Sediment  0.323           8.1e+003     0          
         Persistence Time: 1.39e+003 hr
    
    
    
    
                        

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