ChemSpider 2D Image | MFCD01732411 | C18H20N2O2

MFCD01732411

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID18008

More details:

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

Acetamide, N,N'-(2,2'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis- [ACD/Index Name]
MFCD01732411
N-(4'-ACETYLAMINO-2,2'-DIMETHYL-BIPHENYL-4-YL)-ACETAMIDE
N,N'-(2,2'-Dimethyl-4,4'-biphenyldiyl)diacetamid [German] [ACD/IUPAC Name]
N,N'-(2,2'-Dimethyl-4,4'-biphenyldiyl)diacetamide [ACD/IUPAC Name]
N,N'-(2,2'-Diméthyl-4,4'-biphényldiyl)diacétamide [French] [ACD/IUPAC Name]
N-[4'-(acetylamino)-2,2'-dimethyl[1,1'-biphenyl]-4-yl]acetamide
3',3'''-Dimethyl-4',4'''-biacetanilide
3,3'-dimethyl-N,N'-diacetylbenzidine
3546-11-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3379784 [DBID]
ZINC00061510 [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: 513.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 185.9±30.3 °C
Index of Refraction: 1.620
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.75
ACD/KOC (pH 5.5): 741.34
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.75
ACD/KOC (pH 7.4): 741.35
Polar Surface Area: 58 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 253.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  31.1
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1361
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7749
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 13.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  6.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7898 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5423
      Log Koc:  3.734 

 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 = 1.660 (BCF = 45.71)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.599E+008  hours   (4E+007 days)
    Half-Life from Model Lake : 1.047E+010  hours   (4.363E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00607         5.49         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.333           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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