ChemSpider 2D Image | 4-(Fmoc-amino)-1-butanol | C19H21NO3

4-(Fmoc-amino)-1-butanol

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID2018150

More details:

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

(4-Hydroxybutyl)carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
(9H-FLUOREN-9-YL)METHYL N-(4-HYDROXYBUTYL)CARBAMATE
209115-32-2 [RN]
4-(Fmoc-amino)-1-butanol
9-Fluorenylmethyl N-(4-hydroxybutyl)carbamate
9H-Fluoren-9-ylmethyl (4-hydroxybutyl)carbamate [ACD/IUPAC Name]
9H-fluoren-9-ylmethyl N-(4-hydroxybutyl)carbamate
9H-Fluoren-9-ylmethyl-(4-hydroxybutyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(4-hydroxybutyl)-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
MFCD00392051 [MDL number]
More...

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

7936368 [DBID]
47295_FLUKA [DBID]
Maybridge1_008826 [DBID]
ZINC02565336 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.3±25.4 °C
Index of Refraction: 1.592
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.43
ACD/KOC (pH 5.5): 1633.88
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.42
ACD/KOC (pH 7.4): 1633.85
Polar Surface Area: 59 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 261.7±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  1.288
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8922
   Biowin2 (Non-Linear Model)     :   0.7844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2065
   Biowin6 (MITI Non-Linear Model):   0.1585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2540
 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):  4.96E-007 Pa (3.72E-009 mm Hg)
  Log Koa (Koawin est  ): 15.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05 
       Octanol/air (Koa) model:  511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4971 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.832 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    :  9292
      Log Koc:  3.968 

 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 = 1.177 (BCF = 15.03)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+010  hours   (1.922E+009 days)
    Half-Life from Model Lake : 5.032E+011  hours   (2.096E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.91e-005       7.66         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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