ChemSpider 2D Image | 3,4-Dimethoxybenzenepropanamine | C11H17NO2

3,4-Dimethoxybenzenepropanamine

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID1705039

More details:

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

14773-42-3 [RN]
3-(3,4-Dimethoxyphenyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-1-propanamine [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-1-propanamine [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)propan-1-amine
3,4-Dimethoxybenzenepropanamine
Benzenepropanamine, 3,4-dimethoxy- [ACD/Index Name]
(3,4-dimethoxyphenyl)propylamine
[3-(3,4-dimethoxyphenyl)propyl]amine
[3-(3,4-dimethoxyphenyl)propyl]amine|3-(3,4-dimethoxyphenyl)propan-1-amine|benzenepropanamine, 3,4-dimethoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40186906 [DBID]
BAS 02868721 [DBID]
MFCD01175160 [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: 296.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 144.8±31.8 °C
    Index of Refraction: 1.514
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): -1.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 44 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 190.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000917  (Modified Grain method)
    Subcooled liquid VP: 0.00292 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):  1.676e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1047.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-009  atm-m3/mole
   Group Method:   1.69E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -6.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1269
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.5946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8542
 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):  0.389 Pa (0.00292 mm Hg)
  Log Koa (Koawin est  ): 8.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-006 
       Octanol/air (Koa) model:  7.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000278 
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.00634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1262 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  684.5
      Log Koc:  2.835 

 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 = 0.606 (BCF = 4.039)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4842  hours   (201.8 days)
    Half-Life from Model Lake : 5.294E+004  hours   (2206 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.193           3.12         1000       
   Water     36.6            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 747 hr

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