ChemSpider 2D Image | Perillartine | C10H15NO

Perillartine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID4517728
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-Hydroxy-1-(4-isopropenyl-1-cyclohexen-1-yl)methanimin [German] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(4-isopropenyl-1-cyclohexen-1-yl)methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(4-isopropényl-1-cyclohexén-1-yl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanimine
1-Cyclohexene-1-carboxaldehyde, 4- (1-methylethenyl)-, oxime
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime [ACD/Index Name]
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, oxime
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, oxime (8CI)
250-402-7 [EINECS]
4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde Oxime
More...

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

AI3-52127 [DBID]
NSC 1179 [DBID]
NSC1179 [DBID]
NSC151796 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.2±6.0 kJ/mol
Flash Point: 158.3±16.6 °C
Index of Refraction: 1.513
Molar Refractivity: 49.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.05
ACD/KOC (pH 5.5): 652.65
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.05
ACD/KOC (pH 7.4): 652.60
Polar Surface Area: 33 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 165.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000511  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  98.8
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -3.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.6598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0495
 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):  0.0721 Pa (0.000541 mm Hg)
  Log Koa (Koawin est  ): 6.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-005 
       Octanol/air (Koa) model:  5.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0015 
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  4.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0217 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4717
      Log Koc:  3.674 

 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 = 1.839 (BCF = 69.08)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.32  hours   (1.43 days)
    Half-Life from Model Lake :      482.2  hours   (20.09 days)

 Removal In Wastewater Treatment:
    Total removal:              10.31  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.01  percent
    Total to Air:                1.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0524          0.459        1000       
   Water     23.9            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.709           3.24e+003    0          
     Persistence Time: 450 hr




                    

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