ChemSpider 2D Image | (3,4-Dichlorophenyl)(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methanol | C14H17Cl2N3O

(3,4-Dichlorophenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanol

  • Molecular FormulaC14H17Cl2N3O
  • Average mass314.210 Da
  • Monoisotopic mass313.074860 Da
  • ChemSpider ID4463569

More details:

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

(3,4-Dichlorophenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanol [ACD/IUPAC Name]
(3,4-Dichlorophényl)(1,3,5-triazatricyclo[3.3.1.13,7]déc-7-yl)méthanol [French] [ACD/IUPAC Name]
(3,4-Dichlorphenyl)(1,3,5-triazatricyclo[3.3.1.13,7]dec-7-yl)methanol [German] [ACD/IUPAC Name]
1,3,5-Triazatricyclo[3.3.1.13,7]decane-7-methanol, α-(3,4-dichlorophenyl)- [ACD/Index Name]
(3,4-Dichloro-phenyl)-(1,3,5-triaza-tricyclo[3.3.1.1*3,7*]dec-7-yl)-methanol
(3,4-dichlorophenyl)(3,5,7-triazatricyclo[3.3.1.1<3,7>]decyl)methan-1-ol
1,3,5-Triazatricyclo[3.3.1.1(3,7)]decane-7-methanol, α-(3,4-dichlorophenyl)-

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

A4006/0170791 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 378.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 182.5±27.9 °C
Index of Refraction: 1.714
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 17.91
ACD/KOC (pH 5.5): 217.97
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.70
ACD/KOC (pH 7.4): 483.14
Polar Surface Area: 30 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 205.1±5.0 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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1.134e+005
       log Kow used: -0.05 (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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -8.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4079
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2750  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1757  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1028
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3678
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 8.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.0081 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.8389 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.514 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1167
      Log Koc:  3.067 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+007  hours   (8.253E+005 days)
    Half-Life from Model Lake : 2.161E+008  hours   (9.003E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00253         0.851        1000       
   Water     53.6            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.47e+003 hr

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