ChemSpider 2D Image | N,N'-1,2-Phenylenebis(2,2-dimethylpropanamide) | C16H24N2O2

N,N'-1,2-Phenylenebis(2,2-dimethylpropanamide)

  • Molecular FormulaC16H24N2O2
  • Average mass276.374 Da
  • Monoisotopic mass276.183777 Da
  • ChemSpider ID784257

More details:

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

N,N'-1,2-Phenylenbis(2,2-dimethylpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Phenylenebis(2,2-dimethylpropanamide) [ACD/IUPAC Name]
N,N'-1,2-Phénylènebis(2,2-diméthylpropanamide) [French] [ACD/IUPAC Name]
Propanamide, N,N'-1,2-phenylenebis[2,2-dimethyl- [ACD/Index Name]
2,2,2',2'-Tetramethyl-N,N'-(phen-1,2-ylen)bis
93142-62-2 [RN]
AC1LI22I
AGN-PC-0JXRBO
BRN 4257089
MFCD01242144
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00474072 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 477.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 170.2±24.2 °C
    Index of Refraction: 1.561
    Molar Refractivity: 82.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.52
    ACD/KOC (pH 5.5): 943.64
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.54
    ACD/KOC (pH 7.4): 943.81
    Polar Surface Area: 58 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 254.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  484
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.7350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0557  (months      )
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3137
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8273
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 10.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.00618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6777 E-12 cm3/molecule-sec
      Half-Life =     1.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1041
      Log Koc:  3.017 

 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 = 0.689 (BCF = 4.887)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+007  hours   (6.616E+005 days)
    Half-Life from Model Lake : 1.732E+008  hours   (7.217E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00452         26.5         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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