ChemSpider 2D Image | ametantrone | C22H28N4O4

ametantrone

  • Molecular FormulaC22H28N4O4
  • Average mass412.482 Da
  • Monoisotopic mass412.211060 Da
  • ChemSpider ID2049

More details:






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

1,4-Bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis({2-[(2-hydroxyéthyl)amino]éthyl}amino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
64862-96-0 [RN]
9,10-ANTHRACENEDIONE, 1,4-BIS((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)-
9,10-Anthracenedione, 1,4-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]- [ACD/Index Name]
ametantrone [INN]
1,4-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-9,10-anthracenedione
1,4-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione
1,4-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthraquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5023 [DBID]
PNT6041ST1 [DBID]
Ametantrone(NSC 196473) [DBID]
BRN 2791800 [DBID]
NSC 196473 [DBID]
NSC 287513 [DBID]
NSC196473 [DBID]
NSC-196473 [DBID]
NSC290813 [DBID]
UNII:PNT6041ST1 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 382.4±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -2.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 71.0±3.0 dyne/cm
    Molar Volume: 309.7±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) =  1.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  630.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  273.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.74E-018  (Modified Grain method)
        Subcooled liquid VP: 3.66E-015 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):  73.56
           log Kow used: 1.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  89267 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.05E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.973E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.69  (KowWin est)
      Log Kaw used:  -25.781  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  27.471
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7224
       Biowin2 (Non-Linear Model)     :   0.0426
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3416  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3369  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2386
       Biowin6 (MITI Non-Linear Model):   0.0102
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2479
     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):  4.88E-013 Pa (3.66E-015 mm Hg)
      Log Koa (Koawin est  ): 27.471
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.15E+006 
           Octanol/air (Koa) model:  7.26E+014 
       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 = 226.0285 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.568 Hrs
       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    :  23.74
          Log Koc:  1.375 
    
     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 = -0.892 (BCF = 0.1283)
           log Kow used: 1.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.05E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.936E+024  hours   (1.223E+023 days)
        Half-Life from Model Lake : 3.203E+025  hours   (1.335E+024 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.04  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.95  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       2.03e-012       1.14         1000       
       Water     29.1            900          1000       
       Soil      70.8            1.8e+003     1000       
       Sediment  0.0833          8.1e+003     0          
         Persistence Time: 1.27e+003 hr
    
    
    
    
                        

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