ChemSpider 2D Image | 2-Chloro-N-(1,7-dimethyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)acetamide | C10H10ClN3O3

2-Chloro-N-(1,7-dimethyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)acetamide

  • Molecular FormulaC10H10ClN3O3
  • Average mass255.658 Da
  • Monoisotopic mass255.041061 Da
  • ChemSpider ID1905269

More details:

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

2-Chlor-N-(1,7-dimethyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(1,7-dimethyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(1,7-diméthyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-(3,4-dihydro-1,7-dimethyl-4-oxofuro[3,4-d]pyridazin-5-yl)- [ACD/Index Name]
2-chloro-N-(1,1-dioxidotetrahydrothien-3-yl)-N-(thien-2-ylmethyl)acetamide
2-chloro-N-{1,7-dimethyl-4-oxo-3H,4H-furo[3,4-d]pyridazin-5-yl}acetamide
852389-06-1 [RN]
MFCD06655435 [MDL number]

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

ZINC03440627 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 60.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.87
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.86
Polar Surface Area: 84 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 159.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-009 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):  665.2
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1674.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.6887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1706
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1718
 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):  7.77E-007 Pa (5.83E-009 mm Hg)
  Log Koa (Koawin est  ): 11.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0695 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129
      Log Koc:  2.111 

 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 = 0.670 (BCF = 4.678)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+008  hours   (1.921E+007 days)
    Half-Life from Model Lake : 5.031E+009  hours   (2.096E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00448         1.25         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement