ChemSpider 2D Image | 1-{[4-(Benzyloxy)-3-chloro-5-methoxybenzyl]amino}-2-propanol | C18H22ClNO3

1-{[4-(Benzyloxy)-3-chloro-5-methoxybenzyl]amino}-2-propanol

  • Molecular FormulaC18H22ClNO3
  • Average mass335.825 Da
  • Monoisotopic mass335.128815 Da
  • ChemSpider ID3903570

More details:

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

1-{[4-(Benzyloxy)-3-chlor-5-methoxybenzyl]amino}-2-propanol [German] [ACD/IUPAC Name]
1-{[4-(Benzyloxy)-3-chloro-5-methoxybenzyl]amino}-2-propanol [ACD/IUPAC Name]
1-{[4-(Benzyloxy)-3-chloro-5-méthoxybenzyl]amino}-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[[[3-chloro-5-methoxy-4-(phenylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
1-({[4-(benzyloxy)-3-chloro-5-methoxyphenyl]methyl}amino)propan-2-ol
1-(4-Benzyloxy-3-chloro-5-methoxy-benzylamino)-propan-2-ol
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
1-{[4-(benzyloxy)-3-chloro-5-methoxybenzyl]amino}propan-2-ol
880803-68-9 [RN]
AC1NFZDP
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 487.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 248.3±27.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.64
    ACD/KOC (pH 5.5): 10.78
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 83.18
    ACD/KOC (pH 7.4): 546.72
    Polar Surface Area: 51 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 282.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  220.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.178E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1097
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2498
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3364
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9160 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2949
      Log Koc:  3.470 

 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 = 0.942 (BCF = 8.746)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.928E+010  hours   (2.47E+009 days)
    Half-Life from Model Lake : 6.467E+011  hours   (2.694E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.02e-005       1.9          1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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