ChemSpider 2D Image | 3-{[Bis(2-chloroethyl)amino]methyl}-1,8-dihydroxy-9,10-anthraquinone | C19H17Cl2NO4

3-{[Bis(2-chloroethyl)amino]methyl}-1,8-dihydroxy-9,10-anthraquinone

  • Molecular FormulaC19H17Cl2NO4
  • Average mass394.249 Da
  • Monoisotopic mass393.053467 Da
  • ChemSpider ID115593

More details:

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

3-{[Bis(2-chlorethyl)amino]methyl}-1,8-dihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
3-{[Bis(2-chloroethyl)amino]methyl}-1,8-dihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
3-{[Bis(2-chloroéthyl)amino]méthyl}-1,8-dihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 3-((bis(2-chloroethyl)amino)methyl)-1,8-dihydroxy-
9,10-Anthracenedione, 3-[[bis(2-chloroethyl)amino]methyl]-1,8-dihydroxy- [ACD/Index Name]
111822-93-6 [RN]
3-((Bis(2-chloroethyl)amino)methyl)-1,8-dihydroxyanthracene-9,10-dione
3-{[Bis-(2-chloro-ethyl)-amino]-methyl}-1,8-dihydroxy-anthraquinone
3-bis((2-chloroethyl)amino)methyl-1,8-dihydroxy-9,10-anthraquinone

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

SK 31662 [DBID]
SK-31662 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 924.29
ACD/KOC (pH 5.5): 4119.59
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 27.11
ACD/KOC (pH 7.4): 120.83
Polar Surface Area: 78 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 268.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.99E-012 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):  0.3754
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.229E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -12.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3771
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7946  (months      )
   Biowin4 (Primary Survey Model) :   2.8246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0036
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2710
 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):  9.32E-010 Pa (6.99E-012 mm Hg)
  Log Koa (Koawin est  ): 17.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+003 
       Octanol/air (Koa) model:  1.39E+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 =  60.7190 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.44E+004
      Log Koc:  4.387 

 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 = 2.450 (BCF = 281.7)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+011  hours   (7.418E+009 days)
    Half-Life from Model Lake : 1.942E+012  hours   (8.092E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00455         4.23         1000       
   Water     5.55            1.44e+003    1000       
   Soil      69.5            2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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