ChemSpider 2D Image | 2-{[2-(Benzyloxy)-5-bromo-3-methoxybenzyl]amino}-2-methyl-1-propanol | C19H24BrNO3

2-{[2-(Benzyloxy)-5-bromo-3-methoxybenzyl]amino}-2-methyl-1-propanol

  • Molecular FormulaC19H24BrNO3
  • Average mass394.303 Da
  • Monoisotopic mass393.093964 Da
  • ChemSpider ID11870087

More details:

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

1-Propanol, 2-[[[5-bromo-3-methoxy-2-(phenylmethoxy)phenyl]methyl]amino]-2-methyl- [ACD/Index Name]
2-{[2-(Benzyloxy)-5-brom-3-methoxybenzyl]amino}-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-{[2-(Benzyloxy)-5-bromo-3-methoxybenzyl]amino}-2-methyl-1-propanol [ACD/IUPAC Name]
2-{[2-(Benzyloxy)-5-bromo-3-méthoxybenzyl]amino}-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-({[2-(BENZYLOXY)-5-BROMO-3-METHOXYPHENYL]METHYL}AMINO)-2-METHYLPROPAN-1-OL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 500.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.5±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 26.42
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 260.39
ACD/KOC (pH 7.4): 1305.32
Polar Surface Area: 51 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 303.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  24.57
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0699  (months      )
   Biowin4 (Primary Survey Model) :   3.3038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4907
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  2.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6502 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4534
      Log Koc:  3.657 

 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 = 1.480 (BCF = 30.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.012E+010  hours   (3.755E+009 days)
    Half-Life from Model Lake : 9.832E+011  hours   (4.097E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       2.33e-005       2.2          1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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