InChI=1/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3598
Empirical Formula:	C₁₂H₁₈IN
Molecular Weight:	303.1825
Nominal Mass:	303 Da
Average Mass:	303.1825 Da
Monoisotopic Mass:	303.048385 Da

Systematic Name:

1-(4-iodophenyl)-N-(propan-2-yl)propan-2-amine

SMILES:

Ic1ccc(cc1)CC(NC(C)C)C Copy

InChI:

InChI=1/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3 Copy

InChIKey:

ISEHJSHTIVKELA-UHFFFAOYAT

Std. InChI:

InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3 Copy

Std. InChIKey:

ISEHJSHTIVKELA-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.77	ACD/LogD (pH 7.4):	1.23
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1.17
ACD/KOC (pH 5.5):	2.42	ACD/KOC (pH 7.4):	6.99
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.556	Molar Refractivity:	70.75 cm³
Molar Volume:	219.9 cm³	Polarizability:	28.04 10^-24cm³
Surface Tension:	36.7 dyne/cm	Density:	1.378 g/cm³
Flash Point:	139.8 °C	Enthalpy of Vaporization:	54.82 kJ/mol
Boiling Point:	307.6 °C at 760 mmHg	Vapour Pressure:	0.000718 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000458  (Modified Grain method)
    Subcooled liquid VP: 0.00119 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):  25.63
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.129E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -4.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0531
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0606
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 8.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.00981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4848 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7436
      Log Koc:  3.871 

 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 = 2.609 (BCF = 406.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1056  hours   (44 days)
    Half-Life from Model Lake : 1.167E+004  hours   (486.1 days)

 Removal In Wastewater Treatment:
    Total removal:              45.29  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.82  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0977          2.41         1000       
   Water     16.1            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  7.62            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases