ChemSpider 2D Image | IPROXAMINE | C18H29NO4

IPROXAMINE

  • Molecular FormulaC18H29NO4
  • Average mass323.427 Da
  • Monoisotopic mass323.209656 Da
  • ChemSpider ID151058

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

4-((2-(Dimethylamino)ethyl)oxy)-2-methyl-5-(1-methylethyl)phenyl 1-Methylethyl Carbonate
4-[2-(Dimethylamino)ethoxy]-5-isopropyl-2-methylphenyl isopropyl carbonate [ACD/IUPAC Name]
4-[2-(Dimethylamino)ethoxy]-5-isopropyl-2-methylphenyl-isopropylcarbonat [German] [ACD/IUPAC Name]
5-(2-(Dimethylamino)ethoxy)carvacryl Isopropyl Carbonate
51222-37-8 [RN]
52403-19-7 [RN]
Carbonate de 4-[2-(diméthylamino)éthoxy]-5-isopropyl-2-méthylphényle et d'isopropyle [French] [ACD/IUPAC Name]
Carbonic Acid 4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)phenyl 1-Methylethyl Ester
Carbonic acid, 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(1-methylethyl)phenyl 1-methylethyl ester [ACD/Index Name]
IPROXAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3739 [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: 420.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±28.7 °C
Index of Refraction: 1.497
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 12.32
ACD/KOC (pH 7.4): 88.12
Polar Surface Area: 48 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 313.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-006  (Modified Grain method)
    Subcooled liquid VP: 2.24E-005 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):  26.5
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6296
   Biowin2 (Non-Linear Model)     :   0.4002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0218  (months      )
   Biowin4 (Primary Survey Model) :   3.0332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0409
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2961
 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):  0.00299 Pa (2.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.00245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.035 
       Mackay model           :  0.0744 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.4086 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+004
      Log Koc:  4.098 

 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 = 2.488 (BCF = 307.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+004  hours   (1298 days)
    Half-Life from Model Lake :   3.4E+005  hours   (1.417E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0343          1.59         1000       
   Water     12.1            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  5.08            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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