ChemSpider 2D Image | 3-[Benzyl(isopropyl)amino]-1-(2-naphthyl)-1-propanone | C23H25NO

3-[Benzyl(isopropyl)amino]-1-(2-naphthyl)-1-propanone

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID3665

More details:






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

1-Propanone, 3-[(1-methylethyl)(phenylmethyl)amino]-1-(2-naphthalenyl)- [ACD/Index Name]
273727-89-2 [RN]
3-[Benzyl(isopropyl)amino]-1-(2-naphthyl)-1-propanon [German] [ACD/IUPAC Name]
3-[Benzyl(isopropyl)amino]-1-(2-naphthyl)-1-propanone [ACD/IUPAC Name]
3-[Benzyl(isopropyl)amino]-1-(2-naphtyl)-1-propanone [French] [ACD/IUPAC Name]
1-(2-Methylphenyl)cyclobutanecarboxylic acid [ACD/IUPAC Name]
1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone
3-[BENZYL(ISOPROPYL)AMINO]-1-(NAPHTHALEN-2-YL)PROPAN-1-ONE
3-[benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one
3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M0ZX82000S [DBID]
ZM 39923 [DBID]
ZM-39923 [DBID]
Lopac-Z-4626 [DBID]
NCGC00016107-01 [DBID]
NCGC00025126-01 [DBID]
Tocris-1367 [DBID]
UNII:M0ZX82000S [DBID]
ZM39923 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      JAK MedChem Express HY-12589A
      JAK/STAT Signaling MedChem Express HY-12589A
      JAK/STAT Signaling; MedChem Express HY-12589A
      ZM39923 is a Janus kinase inhibitor with IC50 of 10 nM. MedChem Express
      ZM39923 is a Janus kinase inhibitor with IC50 of 10 nM.; IC50 value: 10 nM [1]; Target: JAK3; in vitro: ZM39923 is a JAK3 inhibitor, before being treated with acrolein. MedChem Express HY-12589A
      ZM39923 is a Janus kinase inhibitor with IC50 of 10 nM.;IC50 value: 10 nM [1];Target: JAK3;In vitro: ZM39923 is a JAK3 inhibitor, before being treated with acrolein. ZM39923 is also a potent inhibitor of TGM2 with IC50 of 10 nM. MedChem Express HY-12589A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 478.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 177.2±13.4 °C
Index of Refraction: 1.606
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 32.38
ACD/KOC (pH 5.5): 87.26
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 1653.57
ACD/KOC (pH 7.4): 4455.49
Polar Surface Area: 20 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 305.9±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 4.99E-007 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):  3.176
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5194
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2114  (months      )
   Biowin4 (Primary Survey Model) :   3.0642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1491
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8380
 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):  6.65E-005 Pa (4.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.3360 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.84E+005
      Log Koc:  5.453 

 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 = 2.436 (BCF = 272.7)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+007  hours   (4.951E+005 days)
    Half-Life from Model Lake : 1.296E+008  hours   (5.402E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000992        1.69         1000       
   Water     5.57            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.65e+003 hr




                    

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