ChemSpider 2D Image | N,N'-(6,6'-Dihydroxy-3,3'-biphenyldiyl)diacetamide | C16H16N2O4

N,N'-(6,6'-Dihydroxy-3,3'-biphenyldiyl)diacetamide

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID115409

More details:

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

Acetamide, N,N'-(6,6'-dihydroxy[1,1'-biphenyl]-3,3'-diyl)bis- [ACD/Index Name]
N,N'-(6,6'-Dihydroxy-3,3'-biphenyldiyl)diacetamid [German] [ACD/IUPAC Name]
N,N'-(6,6'-Dihydroxy-3,3'-biphenyldiyl)diacetamide [ACD/IUPAC Name]
N,N'-(6,6'-Dihydroxy-3,3'-biphényldiyl)diacétamide [French] [ACD/IUPAC Name]
N,N'-(6,6'-Dihydroxybiphenyl-3,3'-Diyl)diacetamide
1794817-30-3 [RN]
2,2'-Dihydroxy-5,5'-diacetyldiaminebiphenyl
3E1
5,5'-bis(acetylamino)-2,2'-dihydroxybiphenyl
98966-14-4 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 642.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 342.2±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.86
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.03
    Polar Surface Area: 99 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 217.7±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-015  (Modified Grain method)
    Subcooled liquid VP: 9.64E-013 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):  326.8
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -18.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2565
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8699
 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):  1.29E-010 Pa (9.64E-013 mm Hg)
  Log Koa (Koawin est  ): 18.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+004 
       Octanol/air (Koa) model:  1.32E+006 
   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 =  30.1836 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+017  hours   (4.541E+015 days)
    Half-Life from Model Lake : 1.189E+018  hours   (4.954E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.06e-007       8.51         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


    Advertisement