ChemSpider 2D Image | 3-Methoxyphenethylamine | C9H13NO

3-Methoxyphenethylamine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID67430

More details:






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

2-(3-Methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(3-Méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)ethylamine
2039-67-0 [RN]
218-017-9 [EINECS]
3-Methoxy-2-phenylethylamine
3-Methoxyphenethylamine
3-Methoxyphenylethylamine
3-Methoxy-β-phenethylamine
More...

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

7WX5W6GM6F [DBID]
MFCD00008187 [DBID]
270229_ALDRICH [DBID]
65164_FLUKA [DBID]
BRN 0775202 [DBID]
CCRIS 4693 [DBID]
NSC 124706 [DBID]
NSC124706 [DBID]
NSC99904 [DBID]
UNII:7WX5W6GM6F [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30222]
      Colorless liquid Novochemy [NC-30222]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30222]
      20-23-26-36/37/39-45-60 Alfa Aesar H64494
      34 Alfa Aesar H64494
      36/37/38 Novochemy [NC-30222]
      8 Alfa Aesar H64494
      Danger Alfa Aesar H64494
      Danger Biosynth W-111713
      GHS02; GHS07; GHS09 Novochemy [NC-30222]
      GHS05 Biosynth W-111713
      H314 Alfa Aesar H64494
      H314 Biosynth W-111713
      H332; H403 Novochemy [NC-30222]
      IRRITANT Matrix Scientific 005691
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H64494
      P280; P305+P351+P338; P310 Biosynth W-111713
      P309+P311; P211; P242 Novochemy [NC-30222]
      R52/53 Novochemy [NC-30222]
      Warning Novochemy [NC-30222]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 262.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 104.9±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: 1.37
ACD/LogD (pH 5.5): -1.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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) =  1.42

 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)
    BP  (exp database):  118-119 @ 6 mm Hg deg C
    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):  4.69e+004
       log Kow used: 1.42 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-008  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -5.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0160
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6814  (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):  0.6343
 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  ): 7.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-007 
       Octanol/air (Koa) model:  3.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-005 
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  0.000263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0967 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 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    :  510.7
      Log Koc:  2.708 

 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 = 0.392 (BCF = 2.468)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4899  hours   (204.1 days)
    Half-Life from Model Lake : 5.355E+004  hours   (2231 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           2.95         1000       
   Water     38.5            360          1000       
   Soil      61              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 393 hr




                    

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