ChemSpider 2D Image | 2-Methyl-2-propanyl {(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}carbamate | C21H27NO4

2-Methyl-2-propanyl {(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}carbamate

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID5382491
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(2S)-1-[4-(Benzyloxy)phényl]-3-hydroxy-2-propanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-hydroxy-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(S)-tert-butyl (1-(4-(benzyloxy)phenyl)-3-hydroxypropan-2-yl)carbamate
[66605-58-1]
66605-58-1 [RN]
BOC-D-TYROSINOL(BZL)
BOC-L-TYROSINOL(BZL)
BOC-TYR(BZL)-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02560055 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 278.0±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 953.30
ACD/KOC (pH 5.5): 4722.09
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.27
ACD/KOC (pH 7.4): 4721.92
Polar Surface Area: 68 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 316.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-009 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):  1.289
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1994  (months      )
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0082
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3358
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  2.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2654 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7594
      Log Koc:  3.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.929 (BCF = 84.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+011  hours   (9.133E+009 days)
    Half-Life from Model Lake : 2.391E+012  hours   (9.963E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       8.14e-006       3.82         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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