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Search term: MF = 'C_{8}H_{9}ClN_{4}O'
ChemSpider 2D Image | 7-Chloro-N~5~,N~5~-dimethyl-2,1,3-benzoxadiazole-4,5-diamine | C8H9ClN4O

7-Chloro-N5,N5-dimethyl-2,1,3-benzoxadiazole-4,5-diamine

  • Molecular FormulaC8H9ClN4O
  • Average mass212.636 Da
  • Monoisotopic mass212.046494 Da
  • ChemSpider ID1537024

More details:

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

2,1,3-Benzoxadiazole-4,5-diamine, 7-chloro-N5,N5-dimethyl- [ACD/Index Name]
7-Chlor-N5,N5-dimethyl-2,1,3-benzoxadiazol-4,5-diamin [German] [ACD/IUPAC Name]
7-Chloro-N5,N5-dimethyl-2,1,3-benzoxadiazole-4,5-diamine [ACD/IUPAC Name]
7-Chloro-N5,N5-diméthyl-2,1,3-benzoxadiazole-4,5-diamine [French] [ACD/IUPAC Name]
(4-amino-7-chloro-benzofurazan-5-yl)-dimethyl-amine
7-chloro-5-N,5-N-dimethyl-2,1,3-benzoxadiazole-4,5-diamine
7-Chloro-N*5*,N*5*-dimethyl-benzo[1,2,5]oxadiazole-4,5-diamine
7-chloro-N5,N5-dimethylbenzo[c][1,2,5]oxadiazole-4,5-diamine
887833-37-6 [RN]
MFCD06593346

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

ZINC02442243 [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: 377.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.3±30.7 °C
    Index of Refraction: 1.700
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.07
    ACD/KOC (pH 5.5): 242.58
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.07
    ACD/KOC (pH 7.4): 242.59
    Polar Surface Area: 68 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 68.4±3.0 dyne/cm
    Molar Volume: 145.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  225.1
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38420 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -8.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0249
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   2.9792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1478
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1734
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.9
      Log Koc:  2.924 

 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 = 1.305 (BCF = 20.17)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+007  hours   (4.626E+005 days)
    Half-Life from Model Lake : 1.211E+008  hours   (5.046E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000427        1.27         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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