Found 2019 results

Search term: MF = 'C_{16}H_{22}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | N,N'-1,4-Phenylenebis(3-chloro-2,2-dimethylpropanamide) | C16H22Cl2N2O2

N,N'-1,4-Phenylenebis(3-chloro-2,2-dimethylpropanamide)

  • Molecular FormulaC16H22Cl2N2O2
  • Average mass345.264 Da
  • Monoisotopic mass344.105835 Da
  • ChemSpider ID2046282

More details:

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

N,N'-1,4-Phenylenbis(3-chlor-2,2-dimethylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Phenylenebis(3-chloro-2,2-dimethylpropanamide) [ACD/IUPAC Name]
N,N'-1,4-Phénylènebis(3-chloro-2,2-diméthylpropanamide) [French] [ACD/IUPAC Name]
Propanamide, N,N'-1,4-phenylenebis[3-chloro-2,2-dimethyl- [ACD/Index Name]
341965-84-2 [RN]
3-CHLORO-N-(4-((3-CHLORO-2,2-DIMETHYLPROPANOYL)AMINO)PHENYL)-2,2-DIMETHYLPROPANAMIDE
3-chloro-N-[4-(3-chloro-2,2-dimethylpropanamido)phenyl]-2,2-dimethylpropanamide
3-chloro-N-{4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl}-2,2-dimethylpropanamide
MFCD00793355 [MDL number]

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

ZINC03104442 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 555.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.95
    ACD/KOC (pH 5.5): 959.89
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.97
    ACD/KOC (pH 7.4): 960.05
    Polar Surface Area: 58 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 277.5±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-011  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  7.653
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4128
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6455
 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):  5E-007 Pa (3.75E-009 mm Hg)
  Log Koa (Koawin est  ): 12.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3853 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4024
      Log Koc:  3.605 

 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 = 1.948 (BCF = 88.69)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+008  hours   (5.957E+006 days)
    Half-Life from Model Lake :  1.56E+009  hours   (6.498E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00469         22.5         1000       
   Water     5.02            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.462           3.89e+004    0          
     Persistence Time: 7.34e+003 hr

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