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ChemSpider 2D Image | N-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenyl)-5-pyrimidinamine | C26H21ClN6

N-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenyl)-5-pyrimidinamine

  • Molecular FormulaC26H21ClN6
  • Average mass452.938 Da
  • Monoisotopic mass452.151611 Da
  • ChemSpider ID9721725

More details:

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

5-Pyrimidinamine, N-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl]phenyl]- [ACD/Index Name]
N-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenyl)-5-pyrimidinamine [ACD/IUPAC Name]
N-(4-{1-[(6-Amino-2-pyridinyl)méthyl]-5-(2-chlorophényl)-1H-pyrrol-2-yl}phényl)-5-pyrimidinamine [French] [ACD/IUPAC Name]
N-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorphenyl)-1H-pyrrol-2-yl}phenyl)-5-pyrimidinamin [German] [ACD/IUPAC Name]
N-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorophenyl)-1H-pyrrol-2-yl)phenyl)pyrimidin-5-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 657.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.6±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2580.14
ACD/KOC (pH 5.5): 9009.82
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3250.90
ACD/KOC (pH 7.4): 11352.13
Polar Surface Area: 82 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 343.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.06442
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11824 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.775E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -18.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2726
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9023
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0150
 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):  4.01E-010 Pa (3.01E-012 mm Hg)
  Log Koa (Koawin est  ): 23.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+003 
       Octanol/air (Koa) model:  2.21E+011 
   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 = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.014E+007
      Log Koc:  7.479 

 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 = 3.218 (BCF = 1653)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.731E+017  hours   (1.554E+016 days)
    Half-Life from Model Lake :  4.07E+018  hours   (1.696E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       2.84e-009       1.28         1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.2            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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