ChemSpider 2D Image | Pirinixil | C16H19ClN4O2S

Pirinixil

  • Molecular FormulaC16H19ClN4O2S
  • Average mass366.866 Da
  • Monoisotopic mass366.091736 Da
  • ChemSpider ID62084

More details:

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

Pirinixil [INN]
2-({4-Chlor-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl}sulfanyl)-N-(2-hydroxyethyl)acetamid [German] [ACD/IUPAC Name]
2-({4-Chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl}sulfanyl)-N-(2-hydroxyethyl)acetamide [ACD/IUPAC Name]
2-({4-Chloro-6-[(2,3-diméthylphényl)amino]-2-pyrimidinyl}sulfanyl)-N-(2-hydroxyéthyl)acétamide [French] [ACD/IUPAC Name]
2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-N-(2-hydroxyethyl)acetamide
65089-17-0 [RN]
Acetamide, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-N-(2-hydroxyethyl)- [ACD/Index Name]
pirinixilo [Spanish] [INN]
pirinixilum [Latin] [INN]
пириниксил [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4515 [DBID]
969LVT6GJ2 [DBID]
BR 931 [DBID]
BR-931 [DBID]
BRN 0845588 [DBID]
CCRIS 134 [DBID]
UNII:969LVT6GJ2 [DBID]
UNII-969LVT6GJ2 [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: 609.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.5±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.01
    ACD/KOC (pH 5.5): 993.47
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.01
    ACD/KOC (pH 7.4): 993.47
    Polar Surface Area: 112 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 69.4±5.0 dyne/cm
    Molar Volume: 267.4±5.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  332.6
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -16.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.2387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0029  (months      )
   Biowin4 (Primary Survey Model) :   3.2425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0210
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3264
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 17.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  2.37E+005 
   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 = 220.1069 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  343.8
      Log Koc:  2.536 

 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 = -0.297 (BCF = 0.5046)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+015  hours   (7.853E+013 days)
    Half-Life from Model Lake : 2.056E+016  hours   (8.567E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.31e-006       1.17         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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