ChemSpider 2D Image | (9Z)-N,N-Dimethyl-9-[(2R)-2-methyl-2,3-dihydro-1H-benzo[f]thiochromen-1-ylidene]-7-nitro-9H-thioxanthen-2-amine | C29H24N2O2S2

(9Z)-N,N-Dimethyl-9-[(2R)-2-methyl-2,3-dihydro-1H-benzo[f]thiochromen-1-ylidene]-7-nitro-9H-thioxanthen-2-amine

  • Molecular FormulaC29H24N2O2S2
  • Average mass496.643 Da
  • Monoisotopic mass496.127930 Da
  • ChemSpider ID10001804
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(9Z)-N,N-Dimethyl-9-[(2R)-2-methyl-2,3-dihydro-1H-benzo[f]thiochromen-1-yliden]-7-nitro-9H-thioxanthen-2-amin [German] [ACD/IUPAC Name]
(9Z)-N,N-Dimethyl-9-[(2R)-2-methyl-2,3-dihydro-1H-benzo[f]thiochromen-1-ylidene]-7-nitro-9H-thioxanthen-2-amine [ACD/IUPAC Name]
(9Z)-N,N-Diméthyl-9-[(2R)-2-méthyl-2,3-dihydro-1H-benzo[f]thiochromén-1-ylidène]-7-nitro-9H-thioxanthén-2-amine [French] [ACD/IUPAC Name]
9H-Thioxanthen-2-amine, 9-[(2R)-2,3-dihydro-2-methyl-1H-naphtho[2,1-b]thiopyran-1-ylidene]-N,N-dimethyl-7-nitro-, (9Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 696.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 374.8±31.5 °C
Index of Refraction: 1.747
Molar Refractivity: 149.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 11.65
ACD/LogD (pH 5.5): 9.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2590274.75
ACD/LogD (pH 7.4): 9.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2594854.75
Polar Surface Area: 100 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 368.2±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-015  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  9.872e-007
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1767e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -12.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0008
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6773  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7348  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9058
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9173
 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):  6.59E-010 Pa (4.94E-012 mm Hg)
  Log Koa (Koawin est  ): 20.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  1.09E+008 
   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 = 364.4525 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.131 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   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    :  9.166E+007
      Log Koc:  7.962 

 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 = 2.558 (BCF = 361.1)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.437E+010  hours   (2.265E+009 days)
    Half-Life from Model Lake : 5.931E+011  hours   (2.471E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       6.17e-005       0.0137       1000       
   Water     0.753           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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