ChemSpider 2D Image | N-Cyclododecyl-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide | C23H33N3O2

N-Cyclododecyl-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide

  • Molecular FormulaC23H33N3O2
  • Average mass383.527 Da
  • Monoisotopic mass383.257263 Da
  • ChemSpider ID1638988

More details:






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

1-Phthalazineacetamide, N-cyclododecyl-3,4-dihydro-3-methyl-4-oxo- [ACD/Index Name]
N-Cyclododécyl-2-(3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)acétamide [French] [ACD/IUPAC Name]
N-Cyclododecyl-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide [ACD/IUPAC Name]
cid_2195019
N-cyclododecyl-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
N-Cyclododecyl-2-(3-methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetamide
N-CYCLODODECYL-2-(3-METHYL-4-OXOPHTHALAZIN-1-YL)ACETAMIDE
N-cyclododecyl-2-(4-keto-3-methyl-phthalazin-1-yl)acetamide

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

MLS000534837 [DBID]
SMR000142273 [DBID]
ZINC02839039 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2052.02
ACD/KOC (pH 5.5): 8174.40
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2052.02
ACD/KOC (pH 7.4): 8174.41
Polar Surface Area: 62 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 331.0±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-013  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.02515
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -8.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.5631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0099
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4478
 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):  1.89E-008 Pa (1.42E-010 mm Hg)
  Log Koa (Koawin est  ): 14.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  158 
       Octanol/air (Koa) model:  212 
   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 =  53.4123 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.403 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    :  8.371E+004
      Log Koc:  4.923 

 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 = 3.977 (BCF = 9484)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+007  hours   (1.435E+006 days)
    Half-Life from Model Lake : 3.756E+008  hours   (1.565E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0648          4.81         1000       
   Water     3.63            900          1000       
   Soil      37.7            1.8e+003     1000       
   Sediment  58.6            8.1e+003     0          
     Persistence Time: 2.69e+003 hr




                    

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