ChemSpider 2D Image | 2-(4-Methoxyphenyl)cyclopropanamine | C10H13NO

2-(4-Methoxyphenyl)cyclopropanamine

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID2339615

More details:






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

19009-68-8 [RN]
2-(4-Methoxyphenyl)cyclopropanamin [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)cyclopropanamine [ACD/IUPAC Name]
2-(4-Méthoxyphényl)cyclopropanamine [French] [ACD/IUPAC Name]
Cyclopropanamine, 2-(4-methoxyphenyl)- [ACD/Index Name]
110826-21-6 [RN]
2-(4-methoxyphenyl)cyclopropan-1-amine
2-(4-methoxyphenyl)cyclopropylamine
2-(4-Methoxy-phenyl)-cyclopropylamine
4-Methoxytranylcypromine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 266.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±3.0 kJ/mol
    Flash Point: 118.8±20.6 °C
    Index of Refraction: 1.565
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.90
    Polar Surface Area: 35 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 149.0±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) =  1.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  257.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  53.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00981  (Modified Grain method)
        Subcooled liquid VP: 0.018 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):  2.625e+004
           log Kow used: 1.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3112.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.81E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.026E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.65  (KowWin est)
      Log Kaw used:  -5.940  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0103
       Biowin2 (Non-Linear Model)     :   0.9903
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6641  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5108
       Biowin6 (MITI Non-Linear Model):   0.4308
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5682
     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):  2.4 Pa (0.018 mm Hg)
      Log Koa (Koawin est  ): 7.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.25E-006 
           Octanol/air (Koa) model:  9.55E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.51E-005 
           Mackay model           :  0.0001 
           Octanol/air (Koa) model:  0.000763 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  48.3398 E-12 cm3/molecule-sec
          Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.655 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  176.6
          Log Koc:  2.247 
    
     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 = 0.571 (BCF = 3.722)
           log Kow used: 1.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.662E+004  hours   (1109 days)
        Half-Life from Model Lake : 2.905E+005  hours   (1.21E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.03  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  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       0.163           5.31         1000       
       Water     33.8            900          1000       
       Soil      65.9            1.8e+003     1000       
       Sediment  0.094           8.1e+003     0          
         Persistence Time: 924 hr
    
    
    
    
                        

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