ChemSpider 2D Image | DOAM | C16H27NO2

DOAM

  • Molecular FormulaC16H27NO2
  • Average mass265.391 Da
  • Monoisotopic mass265.204193 Da
  • ChemSpider ID10440619

More details:

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

1-(2,5-Dimethoxy-4-pentylphenyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxy-4-pentylphenyl)-2-propanamine [ACD/IUPAC Name]
1-(2,5-Diméthoxy-4-pentylphényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(2,5-dimethoxy-4-pentylphenyl)propan-2-amine
2,5-DIMETHOXY-4-PENTYLAMPHETAMINE
63779-90-8 [RN]
Benzeneethanamine, 2,5-dimethoxy-α-methyl-4-pentyl- [ACD/Index Name]
DOAM
2-(2,5-Dimethoxy-4-pentyl-phenyl)-1-methyl-ethylamine
2,​5-​dimethoxy-​α-​methyl-​4-​pentyl-benzeneethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N80EWL36CB [DBID]
UNII:N80EWL36CB [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: 368.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 194.6±33.8 °C
Index of Refraction: 1.503
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.89
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 16.68
Polar Surface Area: 44 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 273.2±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) =  4.43
    Log Kow (Exper. database match) =  4.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  32.55
       log Kow used: 4.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (exp database)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2566
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.1798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2111
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 10.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7699 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+004
      Log Koc:  4.061 

 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 = 2.711 (BCF = 514.2)
       log Kow used: 4.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.394E+004  hours   (3081 days)
    Half-Life from Model Lake : 8.068E+005  hours   (3.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0458          2.38         1000       
   Water     12.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  8.19            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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