ChemSpider 2D Image | MFCD03940417 | C13H23N

MFCD03940417

  • Molecular FormulaC13H23N
  • Average mass193.328 Da
  • Monoisotopic mass193.183044 Da
  • ChemSpider ID476033

More details:

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

15063-97-5 [RN]
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(6,6-Diméthylbicyclo[3.1.1]hept-2-én-2-yl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
7,7-DIMETHYL-2-(2-(DIMETHYLAMINO)ETHYL)BICYCLO(3.1.1)HEPT-2-ENE
Bicyclo[3.1.1]hept-2-ene-2-ethanamine, N,N,6,6-tetramethyl- [ACD/Index Name]
MFCD03940417
α-Pinene, 10-(dimethylaminomethyl)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 239.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 89.9±18.4 °C
Index of Refraction: 1.491
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 25.98
Polar Surface Area: 3 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 212.8±3.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0365  (Modified Grain method)
    Subcooled liquid VP: 0.0528 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):  197.7
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.697E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2663
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2908
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0740
 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):  7.04 Pa (0.0528 mm Hg)
  Log Koa (Koawin est  ): 6.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-007 
       Octanol/air (Koa) model:  4.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.41E-005 
       Octanol/air (Koa) model:  3.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.9741 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5188
      Log Koc:  3.715 

 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 = 2.354 (BCF = 225.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.932  hours
    Half-Life from Model Lake :      203.1  hours   (8.463 days)

 Removal In Wastewater Treatment:
    Total removal:              32.28  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.75  percent
    Total to Air:                4.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0286          0.449        1000       
   Water     12.7            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  2.8             8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement