ChemSpider 2D Image | Rivanicline | C10H14N2

Rivanicline

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID4470511
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-N-Methyl-4-(3-pyridinyl)-3-buten-1-amin [German] [ACD/IUPAC Name]
(3E)-N-Methyl-4-(3-pyridinyl)-3-buten-1-amine [ACD/IUPAC Name]
(3E)-N-Méthyl-4-(3-pyridinyl)-3-butén-1-amine [French] [ACD/IUPAC Name]
(3E)-N-Methyl-4-(pyridin-3-yl)but-3-en-1-amine
(E)-metanicotine
3-Buten-1-amine, N-methyl-4- (3-pyridinyl)-
3-Buten-1-amine, N-methyl-4-(3-pyridinyl)-, (3E)- [ACD/Index Name]
Pyridine, 3-[4- (methylamino)-1-butenyl]-
trans-metanicotine
More...

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

AI3-18211 [DBID]
AIDS020420 [DBID]
AIDS-020420 [DBID]
NSC 66331 [DBID]
NSC66331 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 291.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.3±25.4 °C
Index of Refraction: 1.555
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 25 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 165.5±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) =  1.61
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00867  (Modified Grain method)
    Subcooled liquid VP: 0.0168 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):  7.38e+004
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.256e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   2.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.5441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3738
   Biowin6 (MITI Non-Linear Model):   0.1845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0981
 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):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 8.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  4.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.0038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.4455 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3382
      Log Koc:  3.529 

 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 = 0.170 (BCF = 1.479)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.783E+006  hours   (1.159E+005 days)
    Half-Life from Model Lake : 3.036E+007  hours   (1.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00327         1.31         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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