ChemSpider 2D Image | 3-Azidoamsacrine | C21H18N6O3S

3-Azidoamsacrine

  • Molecular FormulaC21H18N6O3S
  • Average mass434.471 Da
  • Monoisotopic mass434.116119 Da
  • ChemSpider ID2300104

More details:

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

3-Azidoamsacrine
80266-02-0 [RN]
Methanesulfonamide, N-[4-[(3-azido-9-acridinyl)amino]-3-methoxyphenyl]- [ACD/Index Name]
N-{4-[(3-Azido-9-acridinyl)amino]-3-methoxyphenyl}methanesulfonamide [ACD/IUPAC Name]
N-{4-[(3-Azido-9-acridinyl)amino]-3-méthoxyphényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(3-Azido-9-acridinyl)amino]-3-methoxyphenyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{4-[(3-azidoacridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide
Methanesulfonamide, N-(4-((3-azido-9-acridinyl)amino)-3-methoxyphenyl)-
N-(4-((3-Azido-9-acridinyl)amino)-3-methoxyphenyl)methanesulfonamide
N-[4-(3-Azido-acridin-9-ylamino)-3-methoxy-phenyl]-methanesulfonamide

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

92I2PDE00B [DBID]
CCRIS 6381 [DBID]
UNII:92I2PDE00B [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 55.15
ACD/KOC (pH 5.5): 413.42
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 177.96
ACD/KOC (pH 7.4): 1333.96
Polar Surface Area: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  792.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-019  (Modified Grain method)
    Subcooled liquid VP: 5.12E-016 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):  321.7
       log Kow used: -2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -22.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4384
   Biowin2 (Non-Linear Model)     :   0.0555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0437  (months      )
   Biowin4 (Primary Survey Model) :   3.1882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4721
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8149
 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):  6.83E-014 Pa (5.12E-016 mm Hg)
  Log Koa (Koawin est  ): 20.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+007 
       Octanol/air (Koa) model:  3.52E+007 
   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 = 273.4602 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.162 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    :  1.435E+004
      Log Koc:  4.157 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+021  hours   (8.415E+019 days)
    Half-Life from Model Lake : 2.203E+022  hours   (9.18E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.89e-008       0.939        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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