ChemSpider 2D Image | 5-(Cyclopropylmethoxy)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzoic acid | C26H23NO5

5-(Cyclopropylmethoxy)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzoic acid

  • Molecular FormulaC26H23NO5
  • Average mass429.465 Da
  • Monoisotopic mass429.157623 Da
  • ChemSpider ID21379644

More details:

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

1033194-63-6 [RN]
5-(Cyclopropylmethoxy)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzoic acid
5-(Cyclopropylmethoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoesäure [German] [ACD/IUPAC Name]
5-(Cyclopropylmethoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 5-(cyclopropylméthoxy)-2-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-(cyclopropylmethoxy)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(cyclopropylmethoxy)benzoic acid
2-(Fmoc-amino)-5-(cyclopropylmethoxy)benzoic acid
5-(CYCLOPROPYLMETHOXY)-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)BENZOIC ACID
95%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 605.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.2±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 561.81
    ACD/KOC (pH 5.5): 938.40
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 37.69
    ACD/KOC (pH 7.4): 62.96
    Polar Surface Area: 85 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 319.0±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  8.565e-005
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6085e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9861
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1583  (months      )
   Biowin4 (Primary Survey Model) :   3.4381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1945
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0000
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 21.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  1.59E+009 
   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 =  36.6466 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.502 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    :  5.254E+004
      Log Koc:  4.721 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.539E-004  L/mol-sec
  Kb Half-Life at pH 8:     142.689  years  
  Kb Half-Life at pH 7:    1426.895  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+013  hours   (6.249E+011 days)
    Half-Life from Model Lake : 1.636E+014  hours   (6.817E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       2.67e-006       7.01         1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

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