ChemSpider 2D Image | N-(3-Nitrophenyl)-4-(2-{[(3-nitrophenyl)carbamoyl]amino}ethyl)-1-piperazinecarboxamide | C20H23N7O6

N-(3-Nitrophenyl)-4-(2-{[(3-nitrophenyl)carbamoyl]amino}ethyl)-1-piperazinecarboxamide

  • Molecular FormulaC20H23N7O6
  • Average mass457.440 Da
  • Monoisotopic mass457.170990 Da
  • ChemSpider ID213462

More details:

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

1-Piperazinecarboxamide, N-(3-nitrophenyl)-4-[2-[[[(3-nitrophenyl)amino]carbonyl]amino]ethyl]- [ACD/Index Name]
N-(3-Nitrophenyl)-4-(2-{[(3-nitrophenyl)carbamoyl]amino}ethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(3-Nitrophenyl)-4-(2-{[(3-nitrophenyl)carbamoyl]amino}ethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(3-Nitrophényl)-4-(2-{[(3-nitrophényl)carbamoyl]amino}éthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4A-(PROP-2-EN-1-YL)-4,4A,5,6,7,8-HEXAHYDRONAPHTHALEN-2(3H)-ONE
7154-95-2 [RN]
n-(3-nitrophenyl)-4-(2-{[(3-nitrophenyl)carbamoyl]amino}ethyl)piperazine-1-carboxamide
N-(3-nitrophenyl)-4-[2-[(3-nitrophenyl)carbamoylamino]ethyl]piperazine-1-carboxamide

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

NSC54700 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 685.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.1±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 10.49
ACD/KOC (pH 5.5): 130.52
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.10
ACD/KOC (pH 7.4): 449.36
Polar Surface Area: 168 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 314.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-016  (Modified Grain method)
    Subcooled liquid VP: 3.66E-013 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):  8.205
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21844 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 :   2.21E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -27.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2856
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5943  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6830  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8653
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8584
 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):  4.88E-011 Pa (3.66E-013 mm Hg)
  Log Koa (Koawin est  ): 29.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E+004 
       Octanol/air (Koa) model:  1.06E+017 
   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 = 121.6373 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   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    :  2.519E+004
      Log Koc:  4.401 

 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 = 1.294 (BCF = 19.7)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.666E+025  hours   (2.361E+024 days)
    Half-Life from Model Lake : 6.181E+026  hours   (2.576E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.29e-016       2.11         1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

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