ChemSpider 2D Image | 2,4,4-trimethyl-1,5-diazaspiro(5.5)undec-1-ene | C12H22N2

2,4,4-trimethyl-1,5-diazaspiro(5.5)undec-1-ene

  • Molecular FormulaC12H22N2
  • Average mass194.316 Da
  • Monoisotopic mass194.178299 Da
  • ChemSpider ID100104

More details:






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

1,5-Diazaspiro(5.5)undec-1-ene, 2,4,4-trimethyl-
1,5-Diazaspiro[5.5]undec-1-ene, 2,4,4-trimethyl- [ACD/Index Name]
2,4,4-trimethyl-1,5-diazaspiro(5.5)undec-1-ene
2,4,4-Trimethyl-1,5-diazaspiro[5.5]undec-1-en [German] [ACD/IUPAC Name]
2,4,4-Trimethyl-1,5-diazaspiro[5.5]undec-1-ene [ACD/IUPAC Name]
2,4,4-Triméthyl-1,5-diazaspiro[5.5]undéc-1-ène [French] [ACD/IUPAC Name]
272-285-1 [EINECS]
68784-94-1 [RN]
1,5-DIAZASPIRO[5.5]UNDEC-1-ENE,2,4,4-TRIMETHYL-
70628-37-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 277.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.8±25.4 °C
Index of Refraction: 1.550
Molar Refractivity: 59.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 12.28
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 16.38
Polar Surface Area: 24 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 186.3±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    Subcooled liquid VP: 0.00631 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):  2.135
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -1.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4410
   Biowin2 (Non-Linear Model)     :   0.1103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4221
   Biowin6 (MITI Non-Linear Model):   0.2510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6139
 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):  0.841 Pa (0.00631 mm Hg)
  Log Koa (Koawin est  ): 6.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-006 
       Octanol/air (Koa) model:  8.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000129 
       Mackay model           :  0.000285 
       Octanol/air (Koa) model:  6.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9801 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6907
      Log Koc:  3.839 

 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 = 3.214 (BCF = 1635)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000863 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.368  hours
    Half-Life from Model Lake :      142.7  hours   (5.947 days)

 Removal In Wastewater Treatment:
    Total removal:              81.96  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    76.49  percent
    Total to Air:                4.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           3.57         1000       
   Water     7.31            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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