ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylamino)-4-methyl-N-phenyl-5-pyrimidinecarboxamide | C19H15N5OS

2-(1,3-Benzothiazol-2-ylamino)-4-methyl-N-phenyl-5-pyrimidinecarboxamide

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID1055332

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

2-(1,3-Benzothiazol-2-ylamino)-4-methyl-N-phenyl-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-4-methyl-N-phenyl-5-pyrimidinecarboxamide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-4-méthyl-N-phényl-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 2-(2-benzothiazolylamino)-4-methyl-N-phenyl- [ACD/Index Name]
5-pyrimidinecarboxamide, 2-[(2Z)-2(3H)-benzothiazolylideneamino]-4-methyl-N-phenyl-
[2-(benzothiazol-2-ylamino)-4-methylpyrimidin-5-yl]-N-benzamide
2-(1,3-benzothiazol-2-ylamino)-4-methyl-N-phenylpyrimidine-5-carboxamide
2-(Benzothiazol-2-ylamino)-4-methyl-pyrimidine-5-carboxylic acid phenylamide
2-[(2Z)-1,3-benzothiazol-2(3H)-ylideneamino]-4-methyl-N-phenylpyrimidine-5-carboxamide
2-[4-(4-Fluorophenyl)-1-piperazinyl]-1-(2-methyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01067755 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.770
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.04
ACD/KOC (pH 5.5): 2004.79
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.03
ACD/KOC (pH 7.4): 2004.69
Polar Surface Area: 108 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 253.9±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1.18
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -14.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7346
   Biowin2 (Non-Linear Model)     :   0.7383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1585  (months      )
   Biowin4 (Primary Survey Model) :   3.3597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2705
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1175
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 19.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  3.26E+006 
   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 = 212.7472 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  2.674E+004
      Log Koc:  4.427 

 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 = 2.592 (BCF = 390.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.171E+013  hours   (1.321E+012 days)
    Half-Life from Model Lake : 3.459E+014  hours   (1.441E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       1.7e-006        1.21         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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