ChemSpider 2D Image | Dansylamino-pitc | C19H17N3O2S2

Dansylamino-pitc

  • Molecular FormulaC19H17N3O2S2
  • Average mass383.487 Da
  • Monoisotopic mass383.076202 Da
  • ChemSpider ID113586

More details:






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

102417-94-7 [RN]
1-Naphthalenesulfonamide, 5-(dimethylamino)-N-(4-isothiocyanatophenyl)- [ACD/Index Name]
4-(N-1-Dimethylaminonaphthalene-5-sulfonylamino)phenyl isothiocyanate
5-(Diméthylamino)-N-(4-isothiocyanatophényl)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
5-(Dimethylamino)-N-(4-isothiocyanatophenyl)-1-naphthalenesulfonamide [ACD/IUPAC Name]
5-(Dimethylamino)-N-(4-isothiocyanatophenyl)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
5-(Dimethylamino)-N-(4-isothiocyanatophenyl)naphthalene-1-sulfonamide
Dansylamino-pitc
[102417-94-7]
4-(Dansylamino)phenyl isothiocyanate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 569.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.9±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4609.69
ACD/KOC (pH 5.5): 14533.69
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4159.95
ACD/KOC (pH 7.4): 13115.73
Polar Surface Area: 102 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 300.3±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  0.1103
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -8.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3597
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0969  (months      )
   Biowin4 (Primary Survey Model) :   3.0065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4306
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3522
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  23.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7302 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.591E+004
      Log Koc:  4.202 

 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 = 3.398 (BCF = 2503)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.188E+007  hours   (9.117E+005 days)
    Half-Life from Model Lake : 2.387E+008  hours   (9.946E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0257          1.96         1000       
   Water     6.17            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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