ChemSpider 2D Image | 4-Methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione | C10H9N3O4

4-Methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID535830

More details:






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

1H-1,4-Benzodiazepine-2,5-dione, 3,4-dihydro-4-methyl-7-nitro- [ACD/Index Name]
4-Methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepin-2,5-dion [German] [ACD/IUPAC Name]
4-Methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione [ACD/IUPAC Name]
4-Méthyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazépine-2,5-dione [French] [ACD/IUPAC Name]
4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-quinone
4-methyl-7-nitro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
4-Methyl-7-nitro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
84377-96-8 [RN]
Benzo[b]-1,4-diazacycloheptan-2,5-dione, 7-nitro-

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

BAS 00649416 [DBID]
EU-0001967 [DBID]
SDCCGMLS-0065404.P001 [DBID]
ZINC04071111 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 523.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.40
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.40
Polar Surface Area: 95 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 165.9±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1683
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.751E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7508
   Biowin2 (Non-Linear Model)     :   0.9271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8109  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1229
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9996
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 10.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.00333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8443 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.9
      Log Koc:  1.201 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+009  hours   (7.379E+007 days)
    Half-Life from Model Lake : 1.932E+010  hours   (8.05E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.6e-005        12.9         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

Click to predict properties on the Chemicalize site






Advertisement