ChemSpider 2D Image | CP-1414S | C15H12N4O3

CP-1414S

  • Molecular FormulaC15H12N4O3
  • Average mass296.281 Da
  • Monoisotopic mass296.090942 Da
  • ChemSpider ID34483

More details:






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

1-phenyl-4-amino-8-nitro-3H-1,5-benzodiazepin-2-one [Wiki]
2H-1,5-Benzodiazepin-2-one, 4-amino-1,3-dihydro-8-nitro-1-phenyl- [ACD/Index Name]
4-Amino-8-nitro-1-phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
4-Amino-8-nitro-1-phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one [ACD/IUPAC Name]
4-Amino-8-nitro-1-phényl-1,3-dihydro-2H-1,5-benzodiazépin-2-one [French] [ACD/IUPAC Name]
CP-1414S [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 643.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.2±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.54
ACD/KOC (pH 5.5): 118.55
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 118.60
Polar Surface Area: 105 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 203.5±7.0 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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.78E-008 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):  1392
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23540 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6397
   Biowin2 (Non-Linear Model)     :   0.6864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1448
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6111
 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):  6.37E-006 Pa (4.78E-008 mm Hg)
  Log Koa (Koawin est  ): 13.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  22.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4683 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7825
      Log Koc:  3.893 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.812E+011  hours   (3.255E+010 days)
    Half-Life from Model Lake : 8.523E+012  hours   (3.551E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.59e-007       7.24         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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