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ChemSpider 2D Image | (E)-1-Isopropyl-2-(2-methyl-2-propanyl)diazene | C7H16N2

(E)-1-Isopropyl-2-(2-methyl-2-propanyl)diazene

  • Molecular FormulaC7H16N2
  • Average mass128.215 Da
  • Monoisotopic mass128.131348 Da
  • ChemSpider ID458628

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-Isopropyl-2-(2-methyl-2-propanyl)diazen [German] [ACD/IUPAC Name]
(E)-1-Isopropyl-2-(2-methyl-2-propanyl)diazene [ACD/IUPAC Name]
(E)-1-Isopropyl-2-(2-méthyl-2-propanyl)diazène [French] [ACD/IUPAC Name]
Diazene, 1-(1,1-dimethylethyl)-2-(1-methylethyl)-, (E)- [ACD/Index Name]
trans-2-propyl-t-butyl-diazene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 131.7±9.0 °C at 760 mmHg
Vapour Pressure: 11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 24.5±19.6 °C
Index of Refraction: 1.435
Molar Refractivity: 40.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.93
ACD/KOC (pH 5.5): 705.35
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.93
ACD/KOC (pH 7.4): 705.35
Polar Surface Area: 25 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 23.3±7.0 dyne/cm
Molar Volume: 155.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -86.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  37.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.67
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.313E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2607
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3038
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0619
 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):  4.75E+003 Pa (35.6 mm Hg)
  Log Koa (Koawin est  ): 5.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-010 
       Octanol/air (Koa) model:  5.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-008 
       Mackay model           :  5.06E-008 
       Octanol/air (Koa) model:  4.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7764 E-12 cm3/molecule-sec
      Half-Life =     3.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.68
      Log Koc:  1.678 

 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 = 2.340 (BCF = 219)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00096 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.846  hours
    Half-Life from Model Lake :      115.1  hours   (4.795 days)

 Removal In Wastewater Treatment:
    Total removal:              45.96  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    24.50  percent
    Total to Air:               21.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.4             92.4         1000       
   Water     9.86            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 911 hr

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