ChemSpider 2D Image | 1-[(2Z)-3-Chloro-2-propen-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane | C9H16ClN4

1-[(2Z)-3-Chloro-2-propen-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane

  • Molecular FormulaC9H16ClN4
  • Average mass215.703 Da
  • Monoisotopic mass215.105804 Da
  • ChemSpider ID4721001

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1-[(2Z)-3-Chlor-2-propen-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
1-[(2Z)-3-Chloro-2-propen-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane [ACD/IUPAC Name]
1-[(2Z)-3-Chloro-2-propén-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propen-1-yl]- [ACD/Index Name]
56060-15-2 [RN]
Chloroallyl methenamine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 10 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) =  -5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6.46E-007 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):  1e+006
       log Kow used: -5.92 (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
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.92  (KowWin est)
  Log Kaw used:  -6.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0823
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7849  (months      )
   Biowin4 (Primary Survey Model) :   2.5719  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0121
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6820
 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):  8.61E-005 Pa (6.46E-007 mm Hg)
  Log Koa (Koawin est  ): 0.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  4.1E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  3.28E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 523.2202 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 524.8162 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.719 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.674 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081331 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.045 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419
      Log Koc:  2.622 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.886E+004  hours   (2036 days)
    Half-Life from Model Lake : 5.331E+005  hours   (2.221E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0325          0.49         1000       
   Water     56.2            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 714 hr

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