ChemSpider 2D Image | 1-(tert-butylamino)-3-phenoxypropan-2-ol | C13H21NO2

1-(tert-butylamino)-3-phenoxypropan-2-ol

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID2377401

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

1-(tert-butylamino)-3-phenoxypropan-2-ol
1-[(2-Methyl-2-propanyl)amino]-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)amino]-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)amino]-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-phenoxy- [ACD/Index Name]
1170540-10-9 [RN]
1-tert-Butylamino-3-phenoxy-propan-2-ol
2-Propanol,1-[(1,1-dimethylethyl)amino]-3-phenoxy-
3-[(tert-butyl)amino]-1-phenoxypropan-2-ol
64980-40-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01022415 [DBID]
EU-0049567 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 350.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 165.5±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: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.19
    Polar Surface Area: 41 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 36.8±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) =  1.87
        Log Kow (Exper. database match) =  1.50
           Exper. Ref:  Mauleon,D et al. (1988)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  320.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.71E-006  (Modified Grain method)
        Subcooled liquid VP: 3.51E-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):  1.763e+004
           log Kow used: 1.50 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  35596 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:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.285E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.50  (exp database)
      Log Kaw used:  -9.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.851
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0299
       Biowin2 (Non-Linear Model)     :   0.9877
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6418  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5955
       Biowin6 (MITI Non-Linear Model):   0.4846
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3784
     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):  0.00468 Pa (3.51E-005 mm Hg)
      Log Koa (Koawin est  ): 10.851
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000641 
           Octanol/air (Koa) model:  0.0174 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0226 
           Mackay model           :  0.0488 
           Octanol/air (Koa) model:  0.582 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 113.1103 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.135 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  153.4
          Log Koc:  2.186 
    
     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 = -0.195 (BCF = 0.6383)
           log Kow used: 1.50 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.027E+007  hours   (3.345E+006 days)
        Half-Life from Model Lake : 8.757E+008  hours   (3.649E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.97  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       0.000128        2.27         1000       
       Water     32.9            900          1000       
       Soil      67              1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

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