ChemSpider 2D Image | 1-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-tert-butylurea | C20H33N3O4

1-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-tert-butylurea

  • Molecular FormulaC20H33N3O4
  • Average mass379.494 Da
  • Monoisotopic mass379.247101 Da
  • ChemSpider ID19986039

More details:






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

1-(3-Acetyl-4-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-3-(2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-(3-Acetyl-4-{2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-(3-Acétyl-4-{2-hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}phényl)-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-tert-butylurea
3-(3-Acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1-(tert-butyl)urea
3-(3-Acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1-tert-butylurea
57471-01-9 [RN]
Urea, N-[3-acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N'-(1,1-dimethylethyl)- [ACD/Index Name]
1-[3-Acetyl-4-[(2RS)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-3-(1,1-dimethylethyl)urea
1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-tert-butylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97WKI06KTX [DBID]
N-111 [DBID]
UNII:97WKI06KTX [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 526.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.0±30.1 °C
    Index of Refraction: 1.541
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): -0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.60
    Polar Surface Area: 100 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 342.2±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) =  2.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.49E-013  (Modified Grain method)
        Subcooled liquid VP: 8.54E-011 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):  66.3
           log Kow used: 2.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20892 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.79E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.641E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.10  (KowWin est)
      Log Kaw used:  -18.810  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.910
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6503
       Biowin2 (Non-Linear Model)     :   0.1414
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0401  (months      )
       Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3014
       Biowin6 (MITI Non-Linear Model):   0.0293
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6934
     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):  1.14E-008 Pa (8.54E-011 mm Hg)
      Log Koa (Koawin est  ): 20.910
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  263 
           Octanol/air (Koa) model:  2E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 125.3260 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.024 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  46.06
          Log Koc:  1.663 
    
     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 = -0.575 (BCF = 0.2659)
           log Kow used: 2.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.009E+017  hours   (1.254E+016 days)
        Half-Life from Model Lake : 3.283E+018  hours   (1.368E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.35  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.25  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       3.87e-010       2.05         1000       
       Water     21.1            1.44e+003    1000       
       Soil      78.8            2.88e+003    1000       
       Sediment  0.0945          1.3e+004     0          
         Persistence Time: 1.99e+003 hr
    
    
    
    
                        

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