ChemSpider 2D Image | UNII:A6FGC19UYP | C18H21N

UNII:A6FGC19UYP

  • Molecular FormulaC18H21N
  • Average mass251.366 Da
  • Monoisotopic mass251.167404 Da
  • ChemSpider ID109252

More details:

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

249-909-6 [EINECS]
29869-90-7 [RN]
3-Buten-2-amine, N,N-dimethyl-4,4-diphenyl- [ACD/Index Name]
N,N-dimethyl-3,3-diphenyl-1-methylallylamine
N,N-Dimethyl-4,4-diphenyl-3-buten-2-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4,4-diphenyl-3-buten-2-amine [ACD/IUPAC Name]
N,N-Diméthyl-4,4-diphényl-3-butén-2-amine [French] [ACD/IUPAC Name]
n,n-dimethyl-4,4-diphenylbut-3-en-2-amine
UNII:A6FGC19UYP
55011-89-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 363.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 156.4±23.4 °C
Index of Refraction: 1.565
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 14.26
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 150.40
ACD/KOC (pH 7.4): 664.81
Polar Surface Area: 3 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 254.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  112.1
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6788
   Biowin2 (Non-Linear Model)     :   0.6931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0816
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2348
 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):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 9.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.000364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3052 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.358E+005
      Log Koc:  5.133 

 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 = 2.298 (BCF = 198.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7254  hours   (302.2 days)
    Half-Life from Model Lake : 7.926E+004  hours   (3303 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00665         0.15         1000       
   Water     17.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.16            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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