ChemSpider 2D Image | Oxyphencyclimine | C20H28N2O3

Oxyphencyclimine

  • Molecular FormulaC20H28N2O3
  • Average mass344.448 Da
  • Monoisotopic mass344.209991 Da
  • ChemSpider ID4481

More details:



Featured data source



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

(1-Methyl-1,4,5,6-tetrahydro-2-pyrimidinyl)methyl cyclohexyl(hydroxy)phenylacetate [ACD/IUPAC Name]
(1-Methyl-1,4,5,6-tetrahydro-2-pyrimidinyl)methyl-cyclohexyl(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
(1-Methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl cyclohexyl(hydroxy)phenylacetate
1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinylmethyl a-Phenylcyclohexaneglycolate
125-53-1 [RN]
1-Methyl-1,4,5,6-tetrahydro-2-pyrimidylmethyl a-Cyclohexyl-a-phenylglycolate
204-742-8 [EINECS]
204-743-3 [EINECS]
4V44H1O8XI
839
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07851 [DBID]
DivK1c_000876 [DBID]
KBio1_000876 [DBID]
KBio2_002086 [DBID]
KBio2_004654 [DBID]
KBio2_007222 [DBID]
KBio3_002894 [DBID]
KBioGR_000927 [DBID]
KBioSS_002086 [DBID]
NINDS_000876 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 528.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 273.2±26.8 °C
Index of Refraction: 1.587
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 13.20
ACD/KOC (pH 5.5): 59.60
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 13.59
ACD/KOC (pH 7.4): 61.38
Polar Surface Area: 62 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 290.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 8.81E-009 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):  6.61
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.9066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3599
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5595
 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):  1.17E-006 Pa (8.81E-009 mm Hg)
  Log Koa (Koawin est  ): 11.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0029 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7363
      Log Koc:  3.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.865E-005  L/mol-sec
  Kb Half-Life at pH 8:     247.738  years  
  Kb Half-Life at pH 7:    2477.375  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.010 (BCF = 102.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.049E+006  hours   (3.354E+005 days)
    Half-Life from Model Lake : 8.781E+007  hours   (3.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0531          2.45         1000       
   Water     14.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.12            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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