ChemSpider 2D Image | Apcin | C13H14Cl3N7O4

Apcin

  • Molecular FormulaC13H14Cl3N7O4
  • Average mass438.654 Da
  • Monoisotopic mass437.017273 Da
  • ChemSpider ID2108234

More details:

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

[2,2,2-Trichloro-1-(2-pyrimidinylamino)éthyl]carbamate de 2-(2-méthyl-5-nitro-1H-imidazol-1-yl)éthyle [French] [ACD/IUPAC Name]
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl [2,2,2-trichloro-1-(2-pyrimidinylamino)ethyl]carbamate [ACD/IUPAC Name]
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl N-{2,2,2-trichloro-1-[(pyrimidin-2-yl)amino]ethyl}carbamate
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl-[2,2,2-trichlor-1-(2-pyrimidinylamino)ethyl]carbamat [German] [ACD/IUPAC Name]
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
3-(2-Methyl-5-nitro-imidazol-1-yl)-N-(2,2,2-trichloro-1-phenylamino-ethyl)-propionamide
300815-04-7 [RN]
Apcin
Carbamic acid, N-[2,2,2-trichloro-1-(2-pyrimidinylamino)ethyl]-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester [ACD/Index Name]
[2,2,2-trichloro-1-(2-pyrimidinylamino)ethyl]-carbamic acid, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36534032 [DBID]
CBDivE_010656 [DBID]
CBDivE_011610 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cdc20 inhibitor; inhibits Cdc20-substrate interaction Tocris Bioscience 5747
      Cdc20 inhibitor; inhibits Cdc20-substrate interaction. Blocks substrate-mediated Cdc20 loading onto the anaphase-promoting complex (APC). Inhibits APC-dependent ubiquitylation. Prolongs mitotic duration in RPE1 cells in combination with proTAME (prodrug of TAME (Cat.No. 4506)) in vitro. Tocris Bioscience 5747
      Enzymes Tocris Bioscience 5747
      Ligases Tocris Bioscience 5747
      Ubiquitin E3 Ligases Tocris Bioscience 5747

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 98.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.79
ACD/KOC (pH 5.5): 586.77
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.62
ACD/KOC (pH 7.4): 584.81
Polar Surface Area: 140 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 260.7±7.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  15.38
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  554.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.908E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3840
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6679  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7883
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9014
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 15.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0238 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.4
      Log Koc:  2.754 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.804 (BCF = 6.365)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+012  hours   (4.687E+010 days)
    Half-Life from Model Lake : 1.227E+013  hours   (5.114E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       4.93e-006       10.3         1000       
   Water     24.7            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site


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