ChemSpider 2D Image | pirolazamide | C23H29N3O

pirolazamide

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID64526

More details:






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

3729
39186-49-7 [RN]
4-(Hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2,2-diphenylbutanamid [German] [ACD/IUPAC Name]
4-(Hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2,2-diphenylbutanamide [ACD/IUPAC Name]
4-(Hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2,2-diphénylbutanamide [French] [ACD/IUPAC Name]
GQN5BVM24W
Hexahydro-a,a-diphenylpyrrolo[1,2-a]pyrazine-2(1H)-butanamide
Hexahydro-a,a-diphenylpyrrolo[1,2-a]pyrazine-2(1H)-butyramide
pirolazamide [Wiki]
Pyrrolo[1,2-a]pyrazine-2(1H)-butanamide, hexahydro-α,α-diphenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC 26438 [DBID]
SC-26438 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 7.06
ACD/KOC (pH 7.4): 77.23
Polar Surface Area: 50 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 306.5±5.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-009 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):  24.79
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  720.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.551E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -15.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4464
   Biowin2 (Non-Linear Model)     :   0.1158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3623
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  2.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9238 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+006
      Log Koc:  6.085 

 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 = 1.388 (BCF = 24.44)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.752E+013  hours   (3.23E+012 days)
    Half-Life from Model Lake : 8.457E+014  hours   (3.524E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       7.03e-009       1.65         1000       
   Water     9.39            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 5.51e+003 hr




                    

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