Found 76 results

Search term: DATA_SOURCE in ('Planta Piloto de Química Fina. Universidad de Alcalá')

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