ChemSpider 2D Image | 4-{[2-(9H-Fluoren-9-ylidene)hydrazino]carbonyl}-N,N-diisopropylbenzamide | C27H27N3O2

4-{[2-(9H-Fluoren-9-ylidene)hydrazino]carbonyl}-N,N-diisopropylbenzamide

  • Molecular FormulaC27H27N3O2
  • Average mass425.522 Da
  • Monoisotopic mass425.210327 Da
  • ChemSpider ID3613116

More details:

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

4-{[2-(9H-Fluoren-9-yliden)hydrazino]carbonyl}-N,N-diisopropylbenzamid [German] [ACD/IUPAC Name]
4-{[2-(9H-Fluoren-9-ylidene)hydrazino]carbonyl}-N,N-diisopropylbenzamide [ACD/IUPAC Name]
4-{[2-(9H-Fluorén-9-ylidène)hydrazino]carbonyl}-N,N-diisopropylbenzamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[bis(1-methylethyl)amino]carbonyl]-, 2-(9H-fluoren-9-ylidene)hydrazide [ACD/Index Name]
{4-[N-(fluoren-9-ylideneazamethyl)carbamoyl]phenyl}-N,N-bis(methylethyl)carboxamide
1-N-(fluoren-9-ylideneamino)-4-N,4-N-di(propan-2-yl)benzene-1,4-dicarboxamide
340177-05-1 [RN]
4-(Fluoren-9-ylidenehydrazinocarbonyl)-N,N-diisopropyl-benzamide
4-{[2-(9H-fluoren-9-ylidene)hydrazinyl]carbonyl}-N,N-di(propan-2-yl)benzamide
VQMJHNBPLJZJHF-UHFFFAOYSA-N

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

A1704/0072583 [DBID]
AG-205/36524002 [DBID]
ZINC03664829 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 127.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3120.63
    ACD/KOC (pH 5.5): 11035.01
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3119.35
    ACD/KOC (pH 7.4): 11030.49
    Polar Surface Area: 62 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 364.1±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-014  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.002196
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.992E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.4152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2046  (months      )
   Biowin4 (Primary Survey Model) :   3.4392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4283
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5269
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 16.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  2.35E+004 
   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 =  45.9537 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.793 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    :  1.421E+006
      Log Koc:  6.153 

 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 = 3.696 (BCF = 4964)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.22E+009  hours   (3.841E+008 days)
    Half-Life from Model Lake : 1.006E+011  hours   (4.191E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0271          5.59         1000       
   Water     3.6             1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  45.3            1.3e+004     0          
     Persistence Time: 4.06e+003 hr

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