ChemSpider 2D Image | N-Phenyl-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide | C19H15N5OS

N-Phenyl-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID564939

More details:

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

Acetamide, N-phenyl-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio]- [ACD/Index Name]
N-Phenyl-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Phenyl-2-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Phényl-2-[(1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
335223-32-0 [RN]
N-phenyl-2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamide
N-phenyl-2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetamide
N-Phenyl-2-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
N-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
N-phenyl-2-(1-phenylpyrazolo[4,5-e]pyrimidin-4-ylthio)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02833061 [DBID]
MLS000071997 [DBID]
SMR000011540 [DBID]
ZINC00882831 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.718
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.72
ACD/KOC (pH 5.5): 1017.65
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.76
ACD/KOC (pH 7.4): 1018.09
Polar Surface Area: 98 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 265.7±7.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  61.01
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.744E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -17.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0418
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0884
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4146
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  1.66E+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 = 221.2678 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 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    :  8247
      Log Koc:  3.916 

 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 = 1.047 (BCF = 11.14)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+016  hours   (6.881E+014 days)
    Half-Life from Model Lake : 1.802E+017  hours   (7.506E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       7.9e-009        1.16         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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