ChemSpider 2D Image | 4,4'-[(1R)-1,2-Cyclopropanediyldiimino]bis(2,2,6,6-tetramethyl-1-piperidinolate) | C21H40N4O2

4,4'-[(1R)-1,2-Cyclopropanediyldiimino]bis(2,2,6,6-tetramethyl-1-piperidinolate)

  • Molecular FormulaC21H40N4O2
  • Average mass380.569 Da
  • Monoisotopic mass380.316223 Da
  • ChemSpider ID111521
  • Charge - Charge

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

1,2-Cyclopropanediamine, N1,N2-bis(1-hydroxy-2,2,6,6-tetramethyl-4-piperidinyl)-, ion(2-), (1R)- [ACD/Index Name]
4,4'-[(1R)-1,2-Cyclopropandiyldiimino]bis(2,2,6,6-tetramethyl-1-piperidinolat) [German] [ACD/IUPAC Name]
4,4'-[(1R)-1,2-Cyclopropanediyldiimino]bis(2,2,6,6-tetramethyl-1-piperidinolate) [ACD/IUPAC Name]
4,4'-[(1R)-1,2-Cyclopropanediyldiimino]bis(2,2,6,6-tétraméthyl-1-pipéridinolate) [French] [ACD/IUPAC Name]
1-Piperidinyloxy, 4,4'-(1,2-cyclopropanediyldiimino)bis(2,2,6,6-tetramethyl-, trans-
95211-87-3 [RN]
N,N'-Bis(2,2,6,6-tetramethyl-1-oxyl-4-piperidinyl)-1,2-diaminocyclopropane
Ro 31-2269
Ro 31-2778
Ro-31-2269

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

Density:
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-015  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  886.5
       log Kow used: 1.94 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -18.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1373
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2251
 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):  9.15E-011 Pa (6.86E-013 mm Hg)
  Log Koa (Koawin est  ): 20.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+004 
       Octanol/air (Koa) model:  8.51E+007 
   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 = 320.7020 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.886E+004
      Log Koc:  4.689 

 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 = 0.791 (BCF = 6.182)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+017  hours   (7.771E+015 days)
    Half-Life from Model Lake : 2.035E+018  hours   (8.478E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       6.1e-008        0.8          1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr




                    

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