ChemSpider 2D Image | MFCD00023604 | C13H12N4O3

MFCD00023604

  • Molecular FormulaC13H12N4O3
  • Average mass272.259 Da
  • Monoisotopic mass272.090942 Da
  • ChemSpider ID3314424

More details:

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

1-(3-Nitrophenyl)-3-(3-pyridinylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-3-(3-pyridinylmethyl)urea [ACD/IUPAC Name]
1-(3-Nitrophényl)-3-(3-pyridinylméthyl)urée [French] [ACD/IUPAC Name]
1-(3-NITROPHENYL)-3-(3-PYRIDYLMETHYL)UREA
MFCD00023604
N-(3-nitrophenyl)-N'-(3-pyridinylmethyl)urea
Urea, N-(3-nitrophenyl)-N'-(3-pyridinylmethyl)- [ACD/Index Name]
1-(3-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
1-(3-Nitro-phenyl)-3-pyridin-3-ylmethyl-urea
3-(3-NITROPHENYL)-1-(PYRIDIN-3-YLMETHYL)UREA
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 453.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.16
ACD/KOC (pH 5.5): 211.97
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.03
ACD/KOC (pH 7.4): 242.00
Polar Surface Area: 100 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 197.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-009  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  5841
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.12 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 :   1.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.275E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1583
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2137  (months      )
   Biowin4 (Primary Survey Model) :   3.3278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3089
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4923
 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):  6.12E-005 Pa (4.59E-007 mm Hg)
  Log Koa (Koawin est  ): 16.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  4.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4761 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1987
      Log Koc:  3.298 

 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 = 0.907 (BCF = 8.074)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.25E+012  hours   (2.188E+011 days)
    Half-Life from Model Lake : 5.728E+013  hours   (2.387E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       4.37e-009       27.1         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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