ChemSpider 2D Image | 1-Butylamino-3-phenoxy-propan-2-ol | C13H21NO2

1-Butylamino-3-phenoxy-propan-2-ol

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID121516

More details:






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

1-(Butylamino)-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-(Butylamino)-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-(Butylamino)-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-(butylamino)-3-phenoxypropan-2-ol
1-Butylamino-3-phenoxy-propan-2-ol
2-Propanol, 1-(butylamino)-3-phenoxy- [ACD/Index Name]
N-(3-Phenoxy-2-hydroxypropyl)butylamine
N-(3-Phenoxy-2-hydroxypropyl)-butylamine
29638-63-9 [RN]
3-(butylamino)-1-phenoxypropan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/32338036 [DBID]
BAS 00085169 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 362.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 172.8±23.7 °C
    Index of Refraction: 1.512
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.52
    Polar Surface Area: 41 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 219.2±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) =  1.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  333.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  95.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.13E-006  (Modified Grain method)
        Subcooled liquid VP: 1.52E-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):  6778
           log Kow used: 1.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14462 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.09E-011  atm-m3/mole
       Group Method:   1.94E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.357E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.99  (KowWin est)
      Log Kaw used:  -9.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.341
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3222
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1523  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0494  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6753
       Biowin6 (MITI Non-Linear Model):   0.6876
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6320
     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):  0.00203 Pa (1.52E-005 mm Hg)
      Log Koa (Koawin est  ): 11.341
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00148 
           Octanol/air (Koa) model:  0.0538 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0508 
           Mackay model           :  0.106 
           Octanol/air (Koa) model:  0.812 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 126.0216 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.018 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  236.4
          Log Koc:  2.374 
    
     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 = 0.179 (BCF = 1.511)
           log Kow used: 1.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.94E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:  4.51E+007  hours   (1.879E+006 days)
        Half-Life from Model Lake :  4.92E+008  hours   (2.05E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.14  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       0.000394        2.04         1000       
       Water     22.9            360          1000       
       Soil      77              720          1000       
       Sediment  0.08            3.24e+003    0          
         Persistence Time: 708 hr
    
    
    
    
                        

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