ChemSpider 2D Image | 4-[4-(Benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethyl-1-piperazinecarboxamide | C28H31N5O

4-[4-(Benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethyl-1-piperazinecarboxamide

  • Molecular FormulaC28H31N5O
  • Average mass453.579 Da
  • Monoisotopic mass453.252869 Da
  • ChemSpider ID2109738

More details:

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

1-Piperazinecarboxamide, 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethyl- [ACD/Index Name]
4-[4-(Benzo[g]chinolin-4-ylamino)phenyl]-N,N-diethyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-[4-(Benzo[g]quinoléin-4-ylamino)phényl]-N,N-diéthyl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-[4-(Benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethyl-1-piperazinecarboxamide [ACD/IUPAC Name]
4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide
{4-[4-(benzo[g]quinolin-4-ylamino)phenyl]piperazinyl}-N,N-diethylcarboxamide
34812-69-6 [RN]
4-(4-(benzo[g]quinolin-4-ylamino)phenyl)-N,N-diethylpiperazine-1-carboxamide
4-[4-({benzo[g]quinolin-4-yl}amino)phenyl]-N,N-diethylpiperazine-1-carboxamide
4-[4-(Benzo[g]quinolin-4-ylamino)-phenyl]-piperazine-1-carboxylic acid diethylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0231/0010443 [DBID]
CBDivE_006189 [DBID]
ChemDiv1_028193 [DBID]
EU-0034123 [DBID]
MixCom6_000385 [DBID]
ZINC00762937 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 676.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.8±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 59.06
ACD/KOC (pH 5.5): 207.54
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1832.03
ACD/KOC (pH 7.4): 6438.21
Polar Surface Area: 52 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 368.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-011 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):  0.00464
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -17.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0926
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8070  (months      )
   Biowin4 (Primary Survey Model) :   2.7969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6026
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2490
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 23.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  3.21E+010 
   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 = 440.7817 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.471 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    :  1.085E+007
      Log Koc:  7.035 

 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 = 3.244 (BCF = 1753)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.048E+016  hours   (2.103E+015 days)
    Half-Life from Model Lake : 5.507E+017  hours   (2.295E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       6.81e-009       0.582        1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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