ChemSpider 2D Image | 2-Ethoxybenzylamine | C9H13NO

2-Ethoxybenzylamine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID110061

More details:






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

1-(2-Ethoxyphenyl)methanamin [German] [ACD/IUPAC Name]
1-(2-Ethoxyphenyl)methanamine [ACD/IUPAC Name]
1-(2-Éthoxyphényl)méthanamine [French] [ACD/IUPAC Name]
253-672-4 [EINECS]
2-Ethoxybenzylamine
37806-29-4 [RN]
Benzenemethanamine, 2-ethoxy- [ACD/Index Name]
o-ethoxybenzylamine
(2-ethoxybenzyl)amine
(2-ethoxyphenyl)methanamine
More...

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

MFCD00008111 [DBID]
191388_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 95.9±13.6 °C
Index of Refraction: 1.526
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 35 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 149.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0261  (Modified Grain method)
    Subcooled liquid VP: 0.0397 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):  3.028e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5938.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -5.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9613
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8313  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.5009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7488
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.29 Pa (0.0397 mm Hg)
  Log Koa (Koawin est  ): 7.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-007 
       Octanol/air (Koa) model:  5.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-005 
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  0.000436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0583 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 0.564 (BCF = 3.663)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+004  hours   (625 days)
    Half-Life from Model Lake : 1.637E+005  hours   (6823 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  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       0.326           4.14         1000       
   Water     33.3            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 456 hr




                    

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