ChemSpider 2D Image | Tentoxin | C22H30N4O4

Tentoxin

  • Molecular FormulaC22H30N4O4
  • Average mass414.498 Da
  • Monoisotopic mass414.226715 Da
  • ChemSpider ID4946758

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S,12E)-12-Benzyliden-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetraazacyclododecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,12E)-12-Benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,12E)-12-Benzylidène-3-isobutyl-1,6,7-triméthyl-1,4,7,10-tétraazacyclododécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10-Tetraazacyclododecane-2,5,8,11-tetrone, 1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylene)-, (3S,6S,12E)- [ACD/Index Name]
28540-82-1 [RN]
Tentoxin [Wiki]
(3S,6S,12E)-12-BENZYLIDENE-1,6,7-TRIMETHYL-3-(2-METHYLPROPYL)-1,4,7,10-TETRAZACYCLODODECANE-2,5,8,11-TETRONE
65452-16-6 [RN]
cyclo[N-methyl-L-alanyl-L-leucyl-(?Z)-?,?-didehydro-N-methylphenylalanylglycyl]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 750.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 407.9±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.91
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.91
Polar Surface Area: 99 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 371.8±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-017  (Modified Grain method)
    Subcooled liquid VP: 3.27E-014 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):  140.5
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.328E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -17.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5189
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   4.0763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0782
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3467
 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):  4.36E-012 Pa (3.27E-014 mm Hg)
  Log Koa (Koawin est  ): 18.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+005 
       Octanol/air (Koa) model:  2.32E+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 =  86.1040 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.746E+005
      Log Koc:  5.759 

 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 = 0.426 (BCF = 2.664)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+016  hours   (6.667E+014 days)
    Half-Life from Model Lake : 1.745E+017  hours   (7.273E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.79e-005       2.43         1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


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