ChemSpider 2D Image | 6-({3-[Bis(2-chloroethyl)amino]propyl}amino)-1,2,3,4-tetrahydro-12H-benzo[a]thioxanthen-12-one | C24H28Cl2N2OS

6-({3-[Bis(2-chloroethyl)amino]propyl}amino)-1,2,3,4-tetrahydro-12H-benzo[a]thioxanthen-12-one

  • Molecular FormulaC24H28Cl2N2OS
  • Average mass463.463 Da
  • Monoisotopic mass462.129944 Da
  • ChemSpider ID4955326

More details:

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

12H-Benzo(a)thioxanthen-12-one, 6-((3-(bis(2-chloroethyl)amino)propyl)amino)-1,2,3,4-tetrahydro-
12H-Benzo[a]thioxanthen-12-one, 6-[[3-[bis(2-chloroethyl)amino]propyl]amino]-1,2,3,4-tetrahydro- [ACD/Index Name]
6-({3-[Bis(2-chlorethyl)amino]propyl}amino)-1,2,3,4-tetrahydro-12H-benzo[a]thioxanthen-12-on [German] [ACD/IUPAC Name]
6-({3-[Bis(2-chloroethyl)amino]propyl}amino)-1,2,3,4-tetrahydro-12H-benzo[a]thioxanthen-12-one [ACD/IUPAC Name]
6-({3-[Bis(2-chloroéthyl)amino]propyl}amino)-1,2,3,4-tétrahydro-12H-benzo[a]thioxanthén-12-one [French] [ACD/IUPAC Name]
4-(Bis(2'-chloroethyl)amino)propylamino-1,2-cyclohexenothioxanthone
53926-38-8 [RN]
6-({3-[BIS(2-CHLOROETHYL)AMINO]PROPYL}AMINO)-8,9,10,11-TETRAHYDRO-5-THIATETRAPHEN-12-ONE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.3±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 5759.95
ACD/KOC (pH 5.5): 10560.09
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 29801.09
ACD/KOC (pH 7.4): 54636.34
Polar Surface Area: 58 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 357.4±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.0005044
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0187
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4222  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4742
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7166
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 19.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  1.91E+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 =  79.9216 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 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    :  8.527E+005
      Log Koc:  5.931 

 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 = 1.980 (BCF = 95.58)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+011  hours   (7.284E+009 days)
    Half-Life from Model Lake : 1.907E+012  hours   (7.946E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       4.14e-005       3.21         1000       
   Water     0.618           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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