ChemSpider 2D Image | MFCD04117314 | C12H12ClNO2S

MFCD04117314

  • Molecular FormulaC12H12ClNO2S
  • Average mass269.747 Da
  • Monoisotopic mass269.027740 Da
  • ChemSpider ID2039553

More details:

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

1-Naphthalenesulfonyl chloride, 5-(ethylamino)- [ACD/Index Name]
5-(Ethylamino)-1-naphthalenesulfonyl chloride [ACD/IUPAC Name]
5-(Ethylamino)-1-naphthalinsulfonylchlorid [German] [ACD/IUPAC Name]
5-(Ethylamino)naphthalene-1-sulfonyl chloride
5-Ethylamino-naphthalene-1-sulfonyl chloride
Chlorure de 5-(éthylamino)-1-naphtalènesulfonyle [French] [ACD/IUPAC Name]
MFCD04117314
5-ethylaminonaphthalene-1-sulfonyl chloride
728864-90-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 414.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.1±23.2 °C
Index of Refraction: 1.642
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.72
ACD/KOC (pH 5.5): 1113.54
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.84
ACD/KOC (pH 7.4): 1114.59
Polar Surface Area: 55 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 196.2±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    Subcooled liquid VP: 7.48E-006 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):  4.399
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1161.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.179E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -7.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3854
   Biowin2 (Non-Linear Model)     :   0.0613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1489
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0679
 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):  0.000997 Pa (7.48E-006 mm Hg)
  Log Koa (Koawin est  ): 11.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.098 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5008 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7459
      Log Koc:  3.873 

 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 = 2.564 (BCF = 366.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+006  hours   (4.548E+004 days)
    Half-Life from Model Lake : 1.191E+007  hours   (4.961E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00686         7.03         1000       
   Water     10.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement