ChemSpider 2D Image | 4-methoxy-n,n-dimethylbenzylamine | C10H15NO

4-methoxy-n,n-dimethylbenzylamine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID216652

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

(4-Methoxyphenyl)-N,N-dimethylmethanamine
1-(4-Methoxyphenyl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
4-methoxy-n,n-dimethylbenzylamine
Benzenemethanamine, 4-methoxy-N,N-dimethyl- [ACD/Index Name]
[(4-METHOXYPHENYL)METHYL]DIMETHYLAMINE
15175-54-9 [RN]
4-Methoxy-N,N-dimethyl-Benzenemethanamine
BENZENEMETHANAMINE,4-METHOXY-N,N-DIMETHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC62160 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 215.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 61.7±22.7 °C
Index of Refraction: 1.510
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.54
Polar Surface Area: 12 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 170.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.079  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.814e+004
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5074.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.469E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -5.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   0.6655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3094
   Biowin6 (MITI Non-Linear Model):   0.2063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6885
 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):  9.93 Pa (0.0745 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-007 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-005 
       Mackay model           :  2.42E-005 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2441 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.6
      Log Koc:  2.649 

 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 = 0.707 (BCF = 5.094)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4327  hours   (180.3 days)
    Half-Life from Model Lake : 4.731E+004  hours   (1971 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.149           2.46         1000       
   Water     34              900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 775 hr




                    

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