ChemSpider 2D Image | Methyl (1Z)-2-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)ethanimidate | C15H19N3O3S

Methyl (1Z)-2-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)ethanimidate

  • Molecular FormulaC15H19N3O3S
  • Average mass321.395 Da
  • Monoisotopic mass321.114716 Da
  • ChemSpider ID128848
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-2-({[5-(Diméthylamino)-1-naphtyl]sulfonyl}amino)éthanimidate de méthyle [French] [ACD/IUPAC Name]
Ethanimidic acid, 2-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]-, methyl ester, (1Z)- [ACD/Index Name]
Methyl (1Z)-2-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)ethanimidate [ACD/IUPAC Name]
Methyl-(1Z)-2-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)ethanimidat [German] [ACD/IUPAC Name]
2-(5'-Dimethylaminonaphthalene-1'-sulfonamido)methylimidic acid methyl ester
2-Dansyl-miam
89664-16-4 [RN]
Ethanimidic acid, 2-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)amino)-, methyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 103.48
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 18.63
ACD/KOC (pH 7.4): 264.14
Polar Surface Area: 91 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 253.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  82.69
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -10.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3893
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2341  (months      )
   Biowin4 (Primary Survey Model) :   3.0960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2289
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0241
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1664 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3957
      Log Koc:  3.597 

 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 = 1.145 (BCF = 13.95)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+009  hours   (6.518E+007 days)
    Half-Life from Model Lake : 1.706E+010  hours   (7.11E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       5.11e-005       2.23         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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