ChemSpider 2D Image | γ-Amino-4-methoxybenzenepropanol | C10H15NO2

γ-Amino-4-methoxybenzenepropanol

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID2015501

More details:






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

3-Amino-3-(4-methoxyphenyl)-1-propanol [ACD/IUPAC Name]
3-Amino-3-(4-methoxyphenyl)-1-propanol [German] [ACD/IUPAC Name]
3-Amino-3-(4-méthoxyphényl)-1-propanol [French] [ACD/IUPAC Name]
3-amino-3-(4-methoxyphenyl)propan-1-ol
3-Amino-3-(4-methoxy-phenyl)-propan-1-ol
3-AMINO-3-(P-METHOXYPHENYL)-1-PROPANOL
68208-24-2 [RN]
Benzenepropanol, γ-amino-4-methoxy- [ACD/Index Name]
γ-Amino-4-methoxybenzenepropanol
MFCD01863268 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38640]
    • Safety:

      20/21/22 Novochemy [NC-38640]
      20/21/36/37/39 Novochemy [NC-38640]
      GHS07; GHS09 Novochemy [NC-38640]
      H332; H403 Novochemy [NC-38640]
      P309+P311; P211; P242 Novochemy [NC-38640]
      R52/53 Novochemy [NC-38640]
      TBC SynQuest 4656-1-0H
      Warning Novochemy [NC-38640]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 155.9±25.1 °C
Index of Refraction: 1.546
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 164.7±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 7.79E-005 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):  1.72e+005
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.025e+005 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 :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1057
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8361  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6850
   Biowin6 (MITI Non-Linear Model):   0.7226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9479
 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):  0.0104 Pa (7.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4725 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.11
      Log Koc:  1.673 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.383E+008  hours   (1.41E+007 days)
    Half-Life from Model Lake :  3.69E+009  hours   (1.538E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.43e-005       3.4          1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr




                    

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