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ChemSpider 2D Image | N^4^-1H-indazol-4-yl-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine | C18H16N6O2S

N^4^-1H-indazol-4-yl-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine

  • Molecular FormulaC18H16N6O2S
  • Average mass380.424 Da
  • Monoisotopic mass380.105530 Da
  • ChemSpider ID13111575

More details:

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

2,4-Pyrimidinediamine, N4-1H-indazol-4-yl-N2-[3-(methylsulfonyl)phenyl]- [ACD/Index Name]
N^4^-1H-indazol-4-yl-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
N4-(1H-Indazol-4-yl)-N2-[3-(methylsulfonyl)phenyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-(1H-Indazol-4-yl)-N2-[3-(methylsulfonyl)phenyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-(1H-Indazol-4-yl)-N2-[3-(méthylsulfonyl)phényl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
916436-59-4 [RN]
X9F

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

Density: 1.5±0.1 g/cm3
Boiling Point: 747.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 405.9±35.7 °C
Index of Refraction: 1.729
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 8.51
ACD/KOC (pH 5.5): 140.44
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.70
ACD/KOC (pH 7.4): 226.11
Polar Surface Area: 121 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 85.6±3.0 dyne/cm
Molar Volume: 255.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-014  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  378.3
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  515.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -15.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0989
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.0821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6524
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7534
 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):  4.87E-009 Pa (3.65E-011 mm Hg)
  Log Koa (Koawin est  ): 16.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  616 
       Octanol/air (Koa) model:  1.56E+004 
   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 = 401.0608 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.202 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    :  6721
      Log Koc:  3.827 

 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 = 0.228 (BCF = 1.689)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+014  hours   (7.8E+012 days)
    Half-Life from Model Lake : 2.042E+015  hours   (8.509E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.75e-006       0.64         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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