ChemSpider 2D Image | 1-Chloro-4-methylphthalazine | C9H7ClN2

1-Chloro-4-methylphthalazine

  • Molecular FormulaC9H7ClN2
  • Average mass178.618 Da
  • Monoisotopic mass178.029770 Da
  • ChemSpider ID237191

More details:






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

19064-68-7 [RN]
1-Chlor-4-methylphthalazin [German] [ACD/IUPAC Name]
1-Chloro-4-méthylphtalazine [French] [ACD/IUPAC Name]
1-Chloro-4-methylphthalazine [ACD/IUPAC Name]
Phthalazine, 1-chloro-4-methyl- [ACD/Index Name]
Phthalazine,1-chloro-4-methyl-
[19064-68-7]
1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-nitropyridin-2(1H)-one
19153-99-2 [RN]
1-Chloro-4-methyl-phthalazine
More...

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

AH-034/32856002 [DBID]
BAS 00187718 [DBID]
CCRIS 4693 [DBID]
MFCD00631939 [DBID]
NSC111227 [DBID]
ZINC00254692 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 211.3±7.9 °C
Index of Refraction: 1.643
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 332.32
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.41
ACD/KOC (pH 7.4): 332.53
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 138.2±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  597.8
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5348
   Biowin2 (Non-Linear Model)     :   0.2757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2612
   Biowin6 (MITI Non-Linear Model):   0.1128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 5.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  8.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  6.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7575 E-12 cm3/molecule-sec
      Half-Life =     6.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.4
      Log Koc:  2.736 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.33  hours   (2.305 days)
    Half-Life from Model Lake :      715.6  hours   (29.82 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9             146          1000       
   Water     24.8            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 873 hr




                    

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