ChemSpider 2D Image | N-{2-[(2-Isopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-10H-phenothiazine-10-carboxamide | C26H27N5OS2

N-{2-[(2-Isopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-10H-phenothiazine-10-carboxamide

  • Molecular FormulaC26H27N5OS2
  • Average mass489.655 Da
  • Monoisotopic mass489.165710 Da
  • ChemSpider ID2464014

More details:

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

10H-Phenothiazine-10-carboxamide, N-[2-[[5,6-dimethyl-2-(1-methylethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]- [ACD/Index Name]
N-{2-[(2-Isopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-10H-phenothiazin-10-carboxamid [German] [ACD/IUPAC Name]
N-{2-[(2-Isopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-10H-phenothiazine-10-carboxamide [ACD/IUPAC Name]
N-{2-[(2-Isopropyl-5,6-diméthylthiéno[2,3-d]pyrimidin-4-yl)amino]éthyl}-10H-phénothiazine-10-carboxamide [French] [ACD/IUPAC Name]

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

ASN 05681578 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 143.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 9070.20
ACD/KOC (pH 5.5): 16420.86
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31842.45
ACD/KOC (pH 7.4): 57648.11
Polar Surface Area: 124 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 369.7±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-016  (Modified Grain method)
    Subcooled liquid VP: 5.66E-013 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):  0.0002885
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -16.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4447
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7576  (months      )
   Biowin4 (Primary Survey Model) :   2.8273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1372
 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):  7.55E-011 Pa (5.66E-013 mm Hg)
  Log Koa (Koawin est  ): 23.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+004 
       Octanol/air (Koa) model:  3.61E+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 = 234.1922 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 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    :  2.817E+006
      Log Koc:  6.450 

 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 = 4.125 (BCF = 1.332e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.193E+015  hours   (1.747E+014 days)
    Half-Life from Model Lake : 4.574E+016  hours   (1.906E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       2.62e-006       1.1          1000       
   Water     1.87            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.61e+003 hr

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