ChemSpider 2D Image | 1-(4-Nitrophenyl)-3-(1-propyl-4-piperidinyl)urea | C15H22N4O3

1-(4-Nitrophenyl)-3-(1-propyl-4-piperidinyl)urea

  • Molecular FormulaC15H22N4O3
  • Average mass306.360 Da
  • Monoisotopic mass306.169189 Da
  • ChemSpider ID2227125

More details:






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

1-(4-Nitrophenyl)-3-(1-propyl-4-piperidinyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Nitrophenyl)-3-(1-propyl-4-piperidinyl)urea [ACD/IUPAC Name]
1-(4-Nitrophényl)-3-(1-propyl-4-pipéridinyl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-nitrophenyl)-N'-(1-propyl-4-piperidinyl)- [ACD/Index Name]
[(4-nitrophenyl)amino]-N-(1-propyl(4-piperidyl))carboxamide
1-(4-nitrophenyl)-3-(1-propylpiperidin-4-yl)urea
1-(4-Nitro-phenyl)-3-(1-propyl-piperidin-4-yl)-urea
701280-60-6 [RN]
MFCD05101530
N-(4-nitrophenyl)-N'-(1-propyl-4-piperidinyl)urea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 18.85
Polar Surface Area: 90 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 249.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.53E-007 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):  28.36
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.73 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 :   1.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.927E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -13.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0914
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0977  (months      )
   Biowin4 (Primary Survey Model) :   3.0093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2483
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3028
 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):  3.37E-005 Pa (2.53E-007 mm Hg)
  Log Koa (Koawin est  ): 16.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0889 
       Octanol/air (Koa) model:  4.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5593 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2637
      Log Koc:  3.421 

 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 = 1.643 (BCF = 44)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.527E+011  hours   (2.72E+010 days)
    Half-Life from Model Lake : 7.121E+012  hours   (2.967E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       4.39e-008       2.13         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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