ChemSpider 2D Image | MFCD01052897 | C14H13N5O5S2

MFCD01052897

  • Molecular FormulaC14H13N5O5S2
  • Average mass395.414 Da
  • Monoisotopic mass395.035797 Da
  • ChemSpider ID1276735

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

2-(2,7-Disulfamoyl-9H-fluoren-9-yliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-(2,7-Disulfamoyl-9H-fluoren-9-ylidene)hydrazinecarboxamide [ACD/IUPAC Name]
2-(2,7-Disulfamoyl-9H-fluorén-9-ylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
303059-54-3 [RN]
9-((AMINOCARBONYL)HYDRAZONO)-9H-FLUORENE-2,7-DISULFONAMIDE
Hydrazinecarboxamide, 2-[2,7-bis(aminosulfonyl)-9H-fluoren-9-ylidene]- [ACD/Index Name]
MFCD01052897
[(2,7-disulfamoylfluoren-9-ylidene)amino]urea
9-[(aminocarbonyl)hydrazono]-9H-fluorene-2,7-disulfonamide
AC1LTS8H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01777248 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.823
    Molar Refractivity: 91.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: -1.26
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.84
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.65
    Polar Surface Area: 205 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 97.2±7.0 dyne/cm
    Molar Volume: 210.0±7.0 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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-015  (Modified Grain method)
    Subcooled liquid VP: 3.23E-012 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):  8.947
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -18.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5593
   Biowin2 (Non-Linear Model)     :   0.0687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4149
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  4.31E-010 Pa (3.23E-012 mm Hg)
  Log Koa (Koawin est  ): 18.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+003 
       Octanol/air (Koa) model:  6.53E+005 
   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 =   3.7376 E-12 cm3/molecule-sec
      Half-Life =     2.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.341 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    :  1.87E+004
      Log Koc:  4.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.56E+016  hours   (3.567E+015 days)
    Half-Life from Model Lake : 9.339E+017  hours   (3.891E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.06e-007       68.7         1000       
   Water     45.5            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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