ChemSpider 2D Image | (1R)-1-(4-Methoxyphenyl)ethanamine | C9H13NO

(1R)-1-(4-Methoxyphenyl)ethanamine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID556733
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-1-(4-Methoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
(1R)-1-(4-Methoxyphenyl)ethanamine [ACD/IUPAC Name]
(1R)-1-(4-Méthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
(R)-1-(4-Methoxyphenyl)ethanamine
(R)-1-methyl-p-methoxy-benzylamine
(R)-p-Methoxy-α-methylbenzylamine
22038-86-4 [RN]
Benzenemethanamine, 4-methoxy-α-methyl-, (αR)- [ACD/Index Name]
MFCD00671659 [MDL number]
ZY1&R DO1 &&(R)-(+)- Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18159_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 99.3±15.9 °C
Index of Refraction: 1.523
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.55
Polar Surface Area: 35 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 150.7±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0571  (Modified Grain method)
    Subcooled liquid VP: 0.0693 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):  3.498e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9952.9 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]:  3.248E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -5.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.277
      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)    :   0.5147
   Biowin6 (MITI Non-Linear Model):   0.4951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6836
 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):  9.24 Pa (0.0693 mm Hg)
  Log Koa (Koawin est  ): 7.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-007 
       Octanol/air (Koa) model:  4.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  0.000371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9162 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437
      Log Koc:  2.640 

 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 = 0.507 (BCF = 3.215)
       log Kow used: 1.57 (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:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.318           3.9          1000       
   Water     34.4            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 448 hr




                    

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