ChemSpider 2D Image | 2-{[2-(Benzyloxy)-3-ethoxybenzyl]amino}-2-methyl-1-propanol | C20H27NO3

2-{[2-(Benzyloxy)-3-ethoxybenzyl]amino}-2-methyl-1-propanol

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID3432135

More details:






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

1-Propanol, 2-[[[3-ethoxy-2-(phenylmethoxy)phenyl]methyl]amino]-2-methyl- [ACD/Index Name]
2-{[2-(Benzyloxy)-3-ethoxybenzyl]amino}-2-methyl-1-propanol [ACD/IUPAC Name]
2-{[2-(Benzyloxy)-3-ethoxybenzyl]amino}-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-{[2-(Benzyloxy)-3-éthoxybenzyl]amino}-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-({[2-(BENZYLOXY)-3-ETHOXYPHENYL]METHYL}AMINO)-2-METHYLPROPAN-1-OL
2-(2-Benzyloxy-3-ethoxy-benzylamino)-2-methyl-propan-1-ol
2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol
2-{[2-(benzyloxy)-3-ethoxybenzyl]amino}-2-methylpropan-1-ol
765924-61-6 [RN]
AC1N6XOZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41988113 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.1±27.3 °C
Index of Refraction: 1.554
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.39
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 38.10
ACD/KOC (pH 7.4): 263.42
Polar Surface Area: 51 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 303.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  133.4
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -11.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1112
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4390
   Biowin6 (MITI Non-Linear Model):   0.1691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4213
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1186 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5164
      Log Koc:  3.713 

 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 = 1.173 (BCF = 14.89)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+010  hours   (1.027E+009 days)
    Half-Life from Model Lake :  2.69E+011  hours   (1.121E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       3.05e-005       1.85         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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