ChemSpider 2D Image | (βR)-4-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid | C26H22N2O4

(βR)-4-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID5373417
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-4-(4-Cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid [ACD/IUPAC Name]
(3R)-4-(4-Cyanphenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butansäure [German] [ACD/IUPAC Name]
(βR)-4-Cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenebutanoic acid
269726-87-6 [RN]
Acide (3R)-4-(4-cyanophényl)-3-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)- [ACD/Index Name]
(3R)-4-(4-CYANOPHENYL)-3-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)BUTANOIC ACID
(3R)-4-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-cyanophenyl)butanoic acid
[269726-87-6] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 690.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.2±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 118.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 98.70
ACD/KOC (pH 5.5): 395.89
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 6.65
Polar Surface Area: 99 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 319.4±5.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.02163
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0070968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -15.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1131
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2660
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4393
 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):  5.92E-009 Pa (4.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  507 
       Octanol/air (Koa) model:  1.1E+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 =  43.2926 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 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    :  1.849E+005
      Log Koc:  5.267 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.512E+014  hours   (1.88E+013 days)
    Half-Life from Model Lake : 4.922E+015  hours   (2.051E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       6.45e-007       5.93         1000       
   Water     9.43            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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