ChemSpider 2D Image | 2645 | C24H31N3O

2645

  • Molecular FormulaC24H31N3O
  • Average mass377.522 Da
  • Monoisotopic mass377.246704 Da
  • ChemSpider ID3209

More details:






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

1-methyl-5-{[methyl(1-phenylpropan-2-yl)amino]methyl}-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one
22881-35-2 [RN]
245-284-9 [EINECS]
2645
3H-Pyrazol-3-one, 1,2-dihydro-1-methyl-4-(1-methylethyl)-5-[[methyl(1-methyl-2-phenylethyl)amino]methyl]-2-phenyl- [ACD/Index Name]
4-Isopropyl-1-methyl-5-{[methyl(1-phenyl-2-propanyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-Isopropyl-1-methyl-5-{[methyl(1-phenyl-2-propanyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-Isopropyl-1-méthyl-5-{[méthyl(1-phényl-2-propanyl)amino]méthyl}-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-Isopropyl-1-methyl-5-{[methyl(1-phenylpropan-2-yl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Famprofazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3EJA3FCJ0N [DBID]
5KDU94DO5F [DBID]
BRN 5768367 [DBID]
F8639_SIGMA [DBID]
NSC602800 [DBID]
Prestwick0_000703 [DBID]
Prestwick1_000703 [DBID]
SPBio_002806 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 184.8±23.9 °C
Index of Refraction: 1.575
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.24
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 14.13
Polar Surface Area: 27 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 348.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.86E-008 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):  3.228
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  370.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.494E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6734
   Biowin2 (Non-Linear Model)     :   0.4013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0792  (months      )
   Biowin4 (Primary Survey Model) :   2.9563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5192
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5821
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3597 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.447E+005
      Log Koc:  5.537 

 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 = 2.109 (BCF = 128.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.751E+009  hours   (3.646E+008 days)
    Half-Life from Model Lake : 9.546E+010  hours   (3.978E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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-005       1.21         1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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