ChemSpider 2D Image | dibemethine | C15H17N

dibemethine

  • Molecular FormulaC15H17N
  • Average mass211.302 Da
  • Monoisotopic mass211.136093 Da
  • ChemSpider ID20285

More details:

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

102-05-6 [RN]
203-001-6 [EINECS]
Benzenemethanamine, N-methyl-N- (phenylmethyl)-
Benzenemethanamine, N-methyl-N-(phenylmethyl)- [ACD/Index Name]
DBMA
Dibemethin
dibemethine [INN]
dibéméthine [French] [INN]
dibemethinum [Latin] [INN]
dibemetina [Spanish] [INN]
More...

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

181 [DBID]
67VKG5DY8W [DBID]
L 566 [DBID]
AI3-26795 [DBID]
CCRIS 4693 [DBID]
NSC 163900 [DBID]
NSC163900 [DBID]
NSC21251 [DBID]
UNII:67VKG5DY8W [DBID]
UNII-67VKG5DY8W [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 288.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 117.3±15.6 °C
Index of Refraction: 1.578
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.60
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 48.12
ACD/KOC (pH 7.4): 380.98
Polar Surface Area: 3 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 206.7±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000346  (Modified Grain method)
    Subcooled liquid VP: 0.000924 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):  437.2
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6979
   Biowin2 (Non-Linear Model)     :   0.7995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8510
 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):  0.123 Pa (0.000924 mm Hg)
  Log Koa (Koawin est  ): 8.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  7.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000879 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.00566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3273 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.638E+004
      Log Koc:  4.421 

 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 = 1.960 (BCF = 91.15)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3577  hours   (149.1 days)
    Half-Life from Model Lake : 3.915E+004  hours   (1631 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           2.72         1000       
   Water     17.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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