ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)diacetamide | C17H18N2O2

N,N'-(Methylenedi-4,1-phenylene)diacetamide

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID85711

More details:

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

1VMR D1R DMV1 [WLN]
2719-05-3 [RN]
2815695 [Beilstein]
665-398-6 [EINECS]
Acetamide, N,N'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)diacetamid [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)diacetamide [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)diacétamide [French] [ACD/IUPAC Name]
N-{4-[(4-Acetamidophenyl)methyl]phenyl}acetamide
N1-{4-[4-(Acetylamino)benzyl]phenyl}acetamide [ACD/IUPAC Name]
More...

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

03.05.2719 [DBID]
AIDS019197 [DBID]
AIDS-019197 [DBID]
CCRIS 4693 [DBID]
CCRIS 5692 [DBID]
Maybridge4_002841 [DBID]
NSC 12407 [DBID]
NSC12407 [DBID]
ZINC00070468 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      iPS-derived hepatocytes TargetMol T2102

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB3565
      Cell Biology Tocris Bioscience 5254
      Cell process/Stem cells/Differentiation Hello Bio HB3565
      Enhances differentiation of induced pluripotent stem cells (iPSCs) to hepatocytes; also promotes the maturation of iPSC-derived hepatocytes. Tocris Bioscience 5254
      Enhances iPSC-derived hepatocyte differentiation and maturation Tocris Bioscience 5254
      ESCs and iPSC Tocris Bioscience 5254
      FH1(BRDK4477) is a small molecule that can enhance the functions of cultured hepatocytes. MedChem Express
      FH1(BRDK4477) is a small molecule that can enhance the functions of cultured hepatocytes.; IC50 value:; Target: ; In vitro: FH1(BRD-K4477) enhances hepatocyte functions, and promotes the maturation of well-differentiated cultures of iHeps, which potentially alleviates a major obstacle to the use of iPS cells as a renewable source of functional human hepatocytes. MedChem Express HY-12346
      FH1(BRDK4477) is a small molecule that can enhance the functions of cultured hepatocytes.;IC50 value:;Target: ;In vitro: FH1(BRD-K4477) enhances hepatocyte functions, and promotes the maturation of well-differentiated cultures of iHeps, which potentially alleviates a major obstacle to the use of iPS cells as a renewable source of functional human hepatocytes. MedChem Express HY-12346
      iPSC-derived hepatocyte differentiation and maturation enhancer Hello Bio HB3565
      iPS-derived hepatocytes TargetMol T2102
      Others MedChem Express HY-12346
      Stem Cell TargetMol T2102
      Stem Cell Differentiation Tocris Bioscience 5254
      Stem Cells Tocris Bioscience 5254

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 217.8±28.3 °C
Index of Refraction: 1.635
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.02
ACD/KOC (pH 5.5): 496.84
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.02
ACD/KOC (pH 7.4): 496.85
Polar Surface Area: 58 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 235.0±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  194
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0881
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1363
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3440
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3925 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3584
      Log Koc:  3.554 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.858E+008  hours   (4.107E+007 days)
    Half-Life from Model Lake : 1.075E+010  hours   (4.481E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00145         8.18         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


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