ChemSpider 2D Image | N-(2,4-Dimethylbenzyl)-1-methoxy-2-propanamine | C13H21NO

N-(2,4-Dimethylbenzyl)-1-methoxy-2-propanamine

  • Molecular FormulaC13H21NO
  • Average mass207.312 Da
  • Monoisotopic mass207.162308 Da
  • ChemSpider ID2126833

More details:

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

(2,4-Dimethyl-benzyl)-(2-methoxy-1-methyl-ethyl)-amine
Benzenemethanamine, N-(2-methoxy-1-methylethyl)-2,4-dimethyl- [ACD/Index Name]
N-(2,4-Dimethylbenzyl)-1-methoxy-2-propanamin [German] [ACD/IUPAC Name]
N-(2,4-Dimethylbenzyl)-1-methoxy-2-propanamine [ACD/IUPAC Name]
N-(2,4-Diméthylbenzyl)-1-méthoxy-2-propanamine [French] [ACD/IUPAC Name]
(2,4-dimethylbenzyl)(2-methoxy-1-methylethyl)amine
(2,4-dimethylbenzyl)-(2-methoxy-1-methyl-ethyl)amine
[(2,4-DIMETHYLPHENYL)METHYL](1-METHOXYPROPAN-2-YL)AMINE
355815-06-4 [RN]
cid_2850780
More...

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

BAS 01124608 [DBID]
MLS000061024 [DBID]
SMR000069790 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 286.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 121.0±14.0 °C
Index of Refraction: 1.500
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 12.66
Polar Surface Area: 21 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 219.9±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00412 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):  1751
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2891.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -5.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5647
   Biowin2 (Non-Linear Model)     :   0.2496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1816
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5801
 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):  0.549 Pa (0.00412 mm Hg)
  Log Koa (Koawin est  ): 8.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-006 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.00833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2996 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  798.1
      Log Koc:  2.902 

 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 = 1.435 (BCF = 27.24)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+004  hours   (1042 days)
    Half-Life from Model Lake :  2.73E+005  hours   (1.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0596          1.61         1000       
   Water     19.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.268           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement