ChemSpider 2D Image | (7S)-7-{[(2E)-3-Iodo-2-propen-1-yl](propyl)amino}-5,6,7,8-tetrahydro-2-naphthalenol | C16H22INO

(7S)-7-{[(2E)-3-Iodo-2-propen-1-yl](propyl)amino}-5,6,7,8-tetrahydro-2-naphthalenol

  • Molecular FormulaC16H22INO
  • Average mass371.257 Da
  • Monoisotopic mass371.074585 Da
  • ChemSpider ID8492569
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(7S)-7-{[(2E)-3-Iod-2-propen-1-yl](propyl)amino}-5,6,7,8-tetrahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(7S)-7-{[(2E)-3-Iodo-2-propén-1-yl](propyl)amino}-5,6,7,8-tétrahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(7S)-7-{[(2E)-3-Iodo-2-propen-1-yl](propyl)amino}-5,6,7,8-tetrahydro-2-naphthalenol [ACD/IUPAC Name]
2-Naphthalenol, 5,6,7,8-tetrahydro-7-[[(2E)-3-iodo-2-propen-1-yl]propylamino]-, (7S)- [ACD/Index Name]
(7S)-7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol
7-[(3-Iodo-allyl)-propyl-amino]-5,6,7,8-tetrahydro-naphthalen-2-ol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 445.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 222.9±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 19.06
ACD/KOC (pH 5.5): 79.43
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 783.69
ACD/KOC (pH 7.4): 3265.48
Polar Surface Area: 23 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 252.3±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-008  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  11.76
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.0814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0306  (months      )
   Biowin4 (Primary Survey Model) :   2.9267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3065
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9171
 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):  0.000129 Pa (9.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  6.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.3895 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 235.3655 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.550 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.079625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+005
      Log Koc:  5.164 

 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 = 3.069 (BCF = 1173)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+007  hours   (6.136E+005 days)
    Half-Life from Model Lake : 1.607E+008  hours   (6.694E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000611        1.1          1000       
   Water     6.61            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.2            1.3e+004     0          
     Persistence Time: 3.34e+003 hr




                    

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