ChemSpider 2D Image | 2-Amino-4-(benzyloxy)-5-methoxybenzonitrile | C15H14N2O2

2-Amino-4-(benzyloxy)-5-methoxybenzonitrile

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID9876309

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

2-Amino-4-(benzyloxy)-5-methoxybenzonitril [German] [ACD/IUPAC Name]
2-Amino-4-(benzyloxy)-5-methoxybenzonitrile [ACD/IUPAC Name]
2-Amino-4-(benzyloxy)-5-méthoxybenzonitrile [French] [ACD/IUPAC Name]
2-Amino-4-benzyloxy-5-methoxy-benzo; nitrile
Benzonitrile, 2-amino-5-methoxy-4-(phenylmethoxy)- [ACD/Index Name]
[385785-02-4] [RN]
2-Amino-4-benzyloxy-5-methoxy-benzo
2-amino-4-benzyloxy-5-methoxybenzonitrile
2-amino-4-benzyloxy-5-methoxy-benzonitrile
2-amino-5-methoxy-4-phenylmethoxybenzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 452.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.4±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 72.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.50
    ACD/KOC (pH 5.5): 465.87
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.51
    ACD/KOC (pH 7.4): 466.01
    Polar Surface Area: 68 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 208.2±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) =  2.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  153.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
        Subcooled liquid VP: 5.52E-006 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):  84.67
           log Kow used: 2.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.326 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.20E-012  atm-m3/mole
       Group Method:   1.54E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.075E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.53  (KowWin est)
      Log Kaw used:  -9.672  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.202
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0916
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3257  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2623
       Biowin6 (MITI Non-Linear Model):   0.0812
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3776
     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):  0.000736 Pa (5.52E-006 mm Hg)
      Log Koa (Koawin est  ): 12.202
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00408 
           Octanol/air (Koa) model:  0.391 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.128 
           Mackay model           :  0.246 
           Octanol/air (Koa) model:  0.969 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 192.6980 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.666 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  564.1
          Log Koc:  2.751 
    
     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 = 1.245 (BCF = 17.59)
           log Kow used: 2.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 6.063E+006  hours   (2.526E+005 days)
        Half-Life from Model Lake : 6.614E+007  hours   (2.756E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.18  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.08  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       0.00146         1.33         1000       
       Water     15.9            900          1000       
       Soil      84              1.8e+003     1000       
       Sediment  0.138           8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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