ChemSpider 2D Image | N2,N7-di(tert-butyl)-9H-2,7-fluorenedisulfonamide | C21H28N2O4S2

N2,N7-di(tert-butyl)-9H-2,7-fluorenedisulfonamide

  • Molecular FormulaC21H28N2O4S2
  • Average mass436.588 Da
  • Monoisotopic mass436.149048 Da
  • ChemSpider ID1042446

More details:

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

9H-Fluorene-2,7-disulfonamide, N2,N7-bis(1,1-dimethylethyl)- [ACD/Index Name]
N,N'-Bis(2-methyl-2-propanyl)-9H-fluoren-2,7-disulfonamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methyl-2-propanyl)-9H-fluorene-2,7-disulfonamide [ACD/IUPAC Name]
N,N'-Bis(2-méthyl-2-propanyl)-9H-fluorène-2,7-disulfonamide [French] [ACD/IUPAC Name]
N2,N7-di(tert-butyl)-9H-2,7-fluorenedisulfonamide
(tert-butyl)[(7-{[(tert-butyl)amino]sulfonyl}fluoren-2-yl)sulfonyl]amine
2-N,7-N-DITERT-BUTYL-9H-FLUORENE-2,7-DISULFONAMIDE
321579-90-2 [RN]
N2,N7-di-tert-butyl-9H-fluorene-2,7-disulfonamide

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

BAS 00461510 [DBID]
ChemDiv1_019487 [DBID]
ZINC01044012 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.5±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.49
ACD/KOC (pH 5.5): 4572.91
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 911.40
ACD/KOC (pH 7.4): 4572.44
Polar Surface Area: 109 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 348.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-012  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  0.3965
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2265
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4615
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9385
 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):  1.18E-007 Pa (8.82E-010 mm Hg)
  Log Koa (Koawin est  ): 12.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  0.465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.3253 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+005
      Log Koc:  5.310 

 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 = 2.600 (BCF = 397.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.855E+006  hours   (2.023E+005 days)
    Half-Life from Model Lake : 5.296E+007  hours   (2.207E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00699         0.725        1000       
   Water     5.99            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  5.43            3.89e+004    0          
     Persistence Time: 4.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement