ChemSpider 2D Image | WIN-71425 | C22H27N3O3S

WIN-71425

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID8085329

More details:

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

115755X1L7
155990-20-8 [RN]
Formamide, N-[[1-[[2-(diethylamino)ethyl]amino]-7-methoxy-9-oxo-9H-thioxanthen-4-yl]methyl]- [ACD/Index Name]
N-[(1-{[2-(Diethylamino)ethyl]amino}-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl]formamid [German] [ACD/IUPAC Name]
N-[(1-{[2-(Diethylamino)ethyl]amino}-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl]formamide [ACD/IUPAC Name]
N-[(1-{[2-(Diéthylamino)éthyl]amino}-7-méthoxy-9-oxo-9H-thioxanthén-4-yl)méthyl]formamide [French] [ACD/IUPAC Name]
WIN-71425
N-[(1-{[2-(DIETHYLAMINO)ETHYL]AMINO}-7-METHOXY-9-OXOTHIOXANTHEN-4-YL)METHYL]FORMAMIDE
N-[(1-{[2-(DIETHYLAMINO)ETHYL]AMINO}-8-METHOXY-10-OXOBENZO[E]BENZO[2,3-SS]THIIN-4-YL)METHYL]CARBOXAMIDE
N-[[1-(2-diethylaminoethylamino)-7-methoxy-9-oxo-4-thioxanthenyl]methyl]formamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 670.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.3±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.29
Polar Surface Area: 96 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 334.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-013  (Modified Grain method)
    Subcooled liquid VP: 8.32E-011 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):  0.5759
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -19.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4606
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7607  (months      )
   Biowin4 (Primary Survey Model) :   3.1151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1368
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9176
 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):  1.11E-008 Pa (8.32E-011 mm Hg)
  Log Koa (Koawin est  ): 23.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  270 
       Octanol/air (Koa) model:  6.01E+010 
   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 = 320.0908 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.059 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    :  4396
      Log Koc:  3.643 

 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 = 1.651 (BCF = 44.81)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.628E+017  hours   (3.595E+016 days)
    Half-Life from Model Lake : 9.412E+018  hours   (3.922E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.2e-010        0.802        1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

Click to predict properties on the Chemicalize site


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