ChemSpider 2D Image | 9H-Fluoren-9-ylmethyl [(2R,3R)-1,3-dihydroxy-2-butanyl]carbamate | C19H21NO4

9H-Fluoren-9-ylmethyl [(2R,3R)-1,3-dihydroxy-2-butanyl]carbamate

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID5383277
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(2R,3R)-1,3-Dihydroxy-2-butanyl]carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl [(2R,3R)-1,3-dihydroxy-2-butanyl]carbamate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl [(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
9H-Fluoren-9-ylmethyl-[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
(1R,2R)-(2-Hydroxy-1-hydroxymethylpropyl)carbamic acid 9H-fluoren-9-ylmethyl ester
(1R,2R)-(2-Hydroxy-1-hydroxymethyl-propyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
(1R?2R)-(2-Hydroxy-1-hydroxymethyl-propyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
(9H-Fluoren-9-yl)methyl ((2R,3R)-1,3-dihydroxybutan-2-yl)carbamate
[176380-53-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02562468 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44677]
    • Safety:

      20/21/22 Novochemy [NC-44677]
      20/21/36/37/39 Novochemy [NC-44677]
      GHS07; GHS09 Novochemy [NC-44677]
      H332; H403 Novochemy [NC-44677]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44677]
      R52/1851 Novochemy [NC-44677]
      Warning Novochemy [NC-44677]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.5±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.33
ACD/KOC (pH 5.5): 817.99
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.30
ACD/KOC (pH 7.4): 817.78
Polar Surface Area: 79 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 260.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.1E-010 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):  2.778
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.807E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0434
   Biowin2 (Non-Linear Model)     :   0.8986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1025
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 16.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  4.42E+003 
   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 =  52.7265 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.434 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    :  408.1
      Log Koc:  2.611 

 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 = 0.791 (BCF = 6.173)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+012  hours   (5.383E+010 days)
    Half-Life from Model Lake : 1.409E+013  hours   (5.872E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       3.59e-005       4.87         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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