ChemSpider 2D Image | S32212 | C25H28N4O2

S32212

  • Molecular FormulaC25H28N4O2
  • Average mass416.515 Da
  • Monoisotopic mass416.221222 Da
  • ChemSpider ID9559416

More details:






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

3H-Benz[e]indole-3-carboxamide, 1,2-dihydro-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-1,2-dihydro-3H-benzo[e]indol-3-carboxamid [German] [ACD/IUPAC Name]
N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-1,2-dihydro-3H-benzo[e]indole-3-carboxamide [ACD/IUPAC Name]
N-[4-Méthoxy-3-(4-méthyl-1-pipérazinyl)phényl]-1,2-dihydro-3H-benzo[e]indole-3-carboxamide [French] [ACD/IUPAC Name]
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-H-benzo[e]indole-3-carboxamide
S32212 [Wiki]
847968-58-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.6±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 13.24
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 83.04
ACD/KOC (pH 7.4): 607.24
Polar Surface Area: 48 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 329.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.5679
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02757 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3253
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6794  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3837
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8755
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 19.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  3.62E+006 
   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 = 383.1739 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.098 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    :  3.833E+005
      Log Koc:  5.584 

 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 = 2.572 (BCF = 373.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.051E+013  hours   (1.688E+012 days)
    Half-Life from Model Lake : 4.419E+014  hours   (1.841E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       6.71e-007       0.67         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.33e+003 hr




                    

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