ChemSpider 2D Image | AT-13148 | C17H16ClN3O

AT-13148

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID9624682

More details:

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

2-Amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol [ACD/IUPAC Name]
2-Amino-1-(4-chlorophényl)-1-[4-(1H-pyrazol-4-yl)phényl]éthanol [French] [ACD/IUPAC Name]
2-Amino-1-(4-chlorphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol [German] [ACD/IUPAC Name]
AT-13148
Benzenemethanol, α-(aminomethyl)-α-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)- [ACD/Index Name]
1056901-62-2 [RN]
2-AMINO-1-(4-CHLOROPHENYL)-1-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHAN-1-OL
2-amino-1-(4-chloro-phenyl)-1-[4-(1H-pyrazol-4-yl)-phenyl]-ethanol
857532-13-9 [RN]
A49037RP1E
More...
  • Miscellaneous

    • Target Organs:

      Akt inhibitor; ROCK inhibitor;S6 Kinase inhibitor; PKA inhibitor TargetMol T2482

    • Bio Activity:

      PI3K/Akt/mTOR Signaling TargetMol T2482
      PKA;ROCK2;ROCK1;p70S6K;Akt1;Akt3;SGK3;RSK1;Akt2 TargetMol T2482

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 12.25
ACD/KOC (pH 7.4): 130.39
Polar Surface Area: 75 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 236.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  1466
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1220.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -14.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.1195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6514
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  9.51E+003 
   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 = 122.3974 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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    :  4653
      Log Koc:  3.668 

 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 = 0.968 (BCF = 9.292)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+013  hours   (4.622E+011 days)
    Half-Life from Model Lake :  1.21E+014  hours   (5.042E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       4.81e-006       2.1          1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site


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