ChemSpider 2D Image | N-{3-Methoxy-4-[(1-methyl-9-acridinyl)amino]phenyl}methanesulfonamide | C22H21N3O3S

N-{3-Methoxy-4-[(1-methyl-9-acridinyl)amino]phenyl}methanesulfonamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID110653

More details:

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

Methanesulfonamide, N-[3-methoxy-4-[(1-methyl-9-acridinyl)amino]phenyl]- [ACD/Index Name]
N-{3-Methoxy-4-[(1-methyl-9-acridinyl)amino]phenyl}methanesulfonamide [ACD/IUPAC Name]
N-{3-Méthoxy-4-[(1-méthyl-9-acridinyl)amino]phényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{3-Methoxy-4-[(1-methyl-9-acridinyl)amino]phenyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{3-methoxy-4-[(1-methylacridin-9-yl)amino]phenyl}methanesulfonamide
102941-25-3 [RN]
1-Methylamsacrine
Methanesulfonamide, N-(3-methoxy-4-((1-methyl-9-acridinyl)amino)phenyl)-
Methanesulfonamide,N-[3-methoxy-4-[(1-methyl-9-acridinyl)amino]phenyl]-
N-[3-Methoxy-4-(1-methoxy-acridin-9-ylamino)-phenyl]-methanesulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 574.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.3±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 34.46
ACD/KOC (pH 5.5): 234.47
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 242.74
ACD/KOC (pH 7.4): 1651.76
Polar Surface Area: 89 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 297.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.03448
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.407E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -14.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.1348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.1600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3381
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7489
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 18.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  8.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.0264 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.156 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.671E+005
      Log Koc:  5.669 

 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 = 2.719 (BCF = 523.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.389E+012  hours   (2.662E+011 days)
    Half-Life from Model Lake : 6.969E+013  hours   (2.904E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       9.6e-006        0.639        1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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