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Search term: YERHJBPPDGHCRJ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | BAP | C10H14N2O2

BAP

  • Molecular FormulaC10H14N2O2
  • Average mass194.230 Da
  • Monoisotopic mass194.105530 Da
  • ChemSpider ID167846

More details:






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

1,1'-(1,4-Piperazindiyl)bis(2-propen-1-on) [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis(2-propen-1-one) [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis(2-propén-1-one) [French] [ACD/IUPAC Name]
1,1'-piperazine-1,4-diylbisprop-2-en-1-one
1,4-Bis(acryloyl)piperazine
1,4-Di(acryloyl)piperazine
1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-2-propen-1-one
2-Propen-1-one, 1,1'-(1,4-piperazinediyl)bis- [ACD/Index Name]
61133-53-7 [RN]
6342-17-2 [RN]
More...

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

14470_FLUKA [DBID]
542350_ALDRICH [DBID]
CCRIS 4693 [DBID]
D1538_SIGMA [DBID]
IFLab1_003395 [DBID]
NSC133364 [DBID]
NSC49404 [DBID]
ZINC01681330 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44864]
    • Safety:

      20/21/22 Novochemy [NC-44864]
      20/21/36/37/39 Novochemy [NC-44864]
      26-37 Alfa Aesar L15694
      36/37/38 Alfa Aesar L15694
      GHS07; GHS09 Novochemy [NC-44864]
      H315-H319-H335 Alfa Aesar L15694
      H332; H403 Novochemy [NC-44864]
      IRRITANT Alfa Aesar L15694
      Irritant/Hygroscopic SynQuest 4H48-1-14
      Irritant/Hygroscopic/Store under Argon SynQuest 4H48-1-14
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44864]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L15694
      R36/37/38 SynQuest 4H48-1-14
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4H48-1-14
      Warning Alfa Aesar L15694
      Warning Novochemy [NC-44864]
      Xn Novochemy [NC-44864]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 434.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.5±15.5 °C
Index of Refraction: 1.517
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.71
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.71
Polar Surface Area: 41 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 174.3±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000314 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):  9341
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3464e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5036
   Biowin6 (MITI Non-Linear Model):   0.4520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2209
 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):  0.0419 Pa (0.000314 mm Hg)
  Log Koa (Koawin est  ): 8.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  0.000115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00258 
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  0.0091 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2506 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.5
      Log Koc:  2.059 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     8E+007  hours   (3.333E+006 days)
    Half-Life from Model Lake : 8.727E+008  hours   (3.636E+007 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       0.000143        3.64         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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