ChemSpider 2D Image | CFM-1571 | C23H28N4O3

CFM-1571

  • Molecular FormulaC23H28N4O3
  • Average mass408.493 Da
  • Monoisotopic mass408.216156 Da
  • ChemSpider ID8020062

More details:






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

1-Benzyl-3-[3-(dimethylamino)propoxy]-N-(4-methoxyphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Benzyl-3-[3-(dimethylamino)propoxy]-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Benzyl-3-[3-(diméthylamino)propoxy]-N-(4-méthoxyphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-5-carboxamide, 3-[3-(dimethylamino)propoxy]-N-(4-methoxyphenyl)-1-(phenylmethyl)- [ACD/Index Name]
268725-86-6 [RN]
CFM-1571
EE9FJW53Z2
2-(benzyl)-5-(3-dimethylaminopropoxy)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
2-Benzyl-5-(3-dimethylamino-propoxy)-2H-pyrazole-3-carboxylic acid (4-methoxy-phenyl)-amide
5-(3-dimethylaminopropoxy)-N-(4-methoxyphenyl)-2-(phenylmethyl)-3-pyrazolecarboxamide
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 118.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 13.72
Polar Surface Area: 69 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 355.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.4143
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -15.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9499
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1051
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3548
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 20.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  4.02E+007 
   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 = 275.4489 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.958 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    :  5714
      Log Koc:  3.757 

 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 = 2.741 (BCF = 550.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+014  hours   (1.118E+013 days)
    Half-Life from Model Lake : 2.927E+015  hours   (1.22E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       8.95e-008       0.932        1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

Click to predict properties on the Chemicalize site