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Search term: MF = 'C_{25}H_{20}N_{2}O_{4}'
ChemSpider 2D Image | MFCD03428005 | C25H20N2O4

MFCD03428005

  • Molecular FormulaC25H20N2O4
  • Average mass412.437 Da
  • Monoisotopic mass412.142303 Da
  • ChemSpider ID5386255

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(3-Cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid [ACD/IUPAC Name]
(3S)-3-(3-Cyanphenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-(3-cyanophényl)-3-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-cyano-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βS)- [ACD/Index Name]
MFCD03428005
(3S)-3-(3-CYANOPHENYL)-3-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)PROPANOIC ACID
(3S)-3-(3-CYANOPHENYL)-3-[(FLUOREN-9-YLMETHOXY)CARBONYLAMINO]PROPANOIC ACID
(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3-cyanophenyl)propanoic acid
507472-23-3 [RN]
Fmoc-(S)-3-Amino-3-(3-cyanophenyl)propionic acid
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 659.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 352.8±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 113.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 39.43
    ACD/KOC (pH 5.5): 181.83
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.36
    Polar Surface Area: 99 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 303.3±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-013  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.06952
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -16.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0651
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1276
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  1.19E-008 Pa (8.92E-011 mm Hg)
  Log Koa (Koawin est  ): 20.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  4.71E+007 
   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 =  37.7776 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.398 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    :  1.023E+005
      Log Koc:  5.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.886E+014  hours   (2.453E+013 days)
    Half-Life from Model Lake : 6.422E+015  hours   (2.676E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       2.52e-007       6.79         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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