ChemSpider 2D Image | MFCD01480665 | C20H21NO4S

MFCD01480665

  • Molecular FormulaC20H21NO4S
  • Average mass371.450 Da
  • Monoisotopic mass371.119141 Da
  • ChemSpider ID854869

More details:

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

2-Naphthalenesulfonamide, N-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
MFCD01480665
N-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-2-NAPHTHALENESULFONAMIDE
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
Naphthalene-2-sulfonic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
[2-(3,4-dimethoxyphenyl)ethyl](2-naphthylsulfonyl)amine
N-(3,4-dimethoxyphenethyl)naphthalene-2-sulfonamide
N-[2-(3,4-dimethoxyphenyl)ethyl]naphthalene-2-sulfonamide

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

BAS 01927124 [DBID]
BIM-0045878.P001 [DBID]
CBMicro_045858 [DBID]
EU-0076726 [DBID]
ZINC00634245 [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: 558.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.30
ACD/KOC (pH 5.5): 1734.65
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.25
ACD/KOC (pH 7.4): 1734.30
Polar Surface Area: 73 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 299.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  2.337
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8892
   Biowin2 (Non-Linear Model)     :   0.9431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3311 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.453E+004
      Log Koc:  4.976 

 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 = 2.269 (BCF = 185.9)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.329E+007  hours   (1.387E+006 days)
    Half-Life from Model Lake : 3.631E+008  hours   (1.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0157          3.99         1000       
   Water     9.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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