ChemSpider 2D Image | 9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-4-methyl-2-pentanyl]carbamate | C21H25NO3

9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-4-methyl-2-pentanyl]carbamate

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID5382487

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-Hydroxy-4-méthyl-2-pentanyl]carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-4-methyl-2-pentanyl]carbamate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
9H-Fluoren-9-ylmethyl-[(2S)-1-hydroxy-4-methyl-2-pentanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
(9H-fluoren-9-yl)methyl N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
(S)-(9H-Fluoren-9-yl)methyl (1-hydroxy-4-methylpentan-2-yl)carbamate
[139551-83-0] [RN]
139551-83-0 [RN]
139551-83-0??
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02560040 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 525.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 271.4±25.4 °C
    Index of Refraction: 1.576
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1192.18
    ACD/KOC (pH 5.5): 5541.71
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1192.06
    ACD/KOC (pH 7.4): 5541.17
    Polar Surface Area: 59 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 295.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.1698
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8789
   Biowin2 (Non-Linear Model)     :   0.7095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0763
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2888
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2014 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.437E+004
      Log Koc:  4.387 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.820 (BCF = 66.06)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.731E+010  hours   (1.138E+009 days)
    Half-Life from Model Lake : 2.979E+011  hours   (1.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000158        5.33         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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