ChemSpider 2D Image | 2-(3-((2-((9-fluorenylmethoxy)carbonyl)hydrazino)carbonyl)-4-methoxyanilino)-2-oxoacetic acid | C25H21N3O7

2-(3-((2-((9-fluorenylmethoxy)carbonyl)hydrazino)carbonyl)-4-methoxyanilino)-2-oxoacetic acid

  • Molecular FormulaC25H21N3O7
  • Average mass475.450 Da
  • Monoisotopic mass475.137939 Da
  • ChemSpider ID426576

More details:

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

{[3-({2-[(9H-Fluoren-9-ylmethoxy)carbonyl]hydrazino}carbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid [ACD/IUPAC Name]
{[3-({2-[(9H-Fluoren-9-ylmethoxy)carbonyl]hydrazino}carbonyl)-4-methoxyphenyl]amino}(oxo)essigsäure [German] [ACD/IUPAC Name]
{[3-({2-[(9H-fluoren-9-ylmethoxy)carbonyl]hydrazinyl}carbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid
2-(3-((2-((9-fluorenylmethoxy)carbonyl)hydrazino)carbonyl)-4-methoxyanilino)-2-oxoacetic acid
Acide {[3-({2-[(9H-fluorén-9-ylméthoxy)carbonyl]hydrazino}carbonyl)-4-méthoxyphényl]amino}(oxo)acétique [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(carboxycarbonyl)amino]-2-methoxy-, 1-[2-[(9H-fluoren-9-ylmethoxy)carbonyl]hydrazide] [ACD/Index Name]
2-[3-[(9H-Fluoren-9-ylmethoxycarbonylamino)carbamoyl]-4-methoxy-anilino]-2-oxo-acetic acid
Benzoic acid, 5-[(carboxycarbonyl)amino]-2-methoxy-, 2-[(9H-fluoren-9-ylmethoxy)carbonyl]hydrazide
N-{3-[N'-(9H-Fluoren-9-ylmethoxycarbonyl)-hydrazinocarbonyl]-4-methoxy-phenyl}-oxalamic acid

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

AIDS108991 [DBID]
AIDS-108991 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 334.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  773.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-019  (Modified Grain method)
    Subcooled liquid VP: 1.76E-015 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):  2.806
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -22.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9906
   Biowin2 (Non-Linear Model)     :   0.9181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5517
 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):  2.35E-013 Pa (1.76E-015 mm Hg)
  Log Koa (Koawin est  ): 23.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+007 
       Octanol/air (Koa) model:  1.99E+011 
   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 =  56.8595 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 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    :  1011
      Log Koc:  3.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.603E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.629  days   
  Kb Half-Life at pH 7:       6.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+020  hours   (3.523E+019 days)
    Half-Life from Model Lake : 9.223E+021  hours   (3.843E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.42e-008       4.51         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr


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