ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-2-[(4-methyl-1-phthalazinyl)sulfanyl]acetamide | C17H13Cl2N3OS

N-(3,4-Dichlorophenyl)-2-[(4-methyl-1-phthalazinyl)sulfanyl]acetamide

  • Molecular FormulaC17H13Cl2N3OS
  • Average mass378.276 Da
  • Monoisotopic mass377.015625 Da
  • ChemSpider ID4913603

More details:

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

Acetamide, N-(3,4-dichlorophenyl)-2-[(4-methyl-1-phthalazinyl)thio]- [ACD/Index Name]
N-(3,4-Dichlorophényl)-2-[(4-méthyl-1-phtalazinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorophenyl)-2-[(4-methyl-1-phthalazinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3,4-dichlorophenyl)-2-[(4-methylphthalazin-1-yl)sulfanyl]acetamide
N-(3,4-Dichlorphenyl)-2-[(4-methyl-1-phthalazinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
372495-81-3 [RN]
N-(3,4-dichlorophenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
N-(3,4-Dichloro-phenyl)-2-(4-methyl-phthalazin-1-ylsulfanyl)-acetamide
N-(3,4-dichlorophenyl)-2-[(4-methyl-1-phthalazinyl)thio]acetamide

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

BAS 01403542 [DBID]
ChemDiv1_004765 [DBID]
ZINC00860964 [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: 656.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 350.8±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2492.30
    ACD/KOC (pH 5.5): 9390.15
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2496.20
    ACD/KOC (pH 7.4): 9404.82
    Polar Surface Area: 80 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 71.3±5.0 dyne/cm
    Molar Volume: 258.8±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-010 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):  0.9306
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8210  (months      )
   Biowin4 (Primary Survey Model) :   3.1082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1259
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5501
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  7.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2695 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.611E+004
      Log Koc:  4.207 

 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 = 2.592 (BCF = 390.9)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.073E+010  hours   (2.947E+009 days)
    Half-Life from Model Lake : 7.716E+011  hours   (3.215E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000968        16.8         1000       
   Water     8.1             1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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