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Search term: C27H41NO2 (Found by synonym)

ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine | C27H41NO2

N-(4-Isopropoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine

  • Molecular FormulaC27H41NO2
  • Average mass411.620 Da
  • Monoisotopic mass411.313721 Da
  • ChemSpider ID2874012

More details:






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

Benzenepropanamine, γ-(3-methylbutyl)-4-(1-methylethoxy)-N-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamin [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-3-(4-isopropoxyphényl)-6-méthyl-1-heptanamine [French] [ACD/IUPAC Name]
6-methyl-3-(4-propan-2-yloxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]heptan-1-amine
848994-89-8 [RN]
c27h41no2

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

Density: 1.0±0.1 g/cm3
Boiling Point: 517.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 235.8±18.2 °C
Index of Refraction: 1.517
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 103.67
ACD/KOC (pH 5.5): 128.58
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 476.34
ACD/KOC (pH 7.4): 590.80
Polar Surface Area: 30 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 423.2±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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.001418
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0006635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1229  (months      )
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0403
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3538
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6783 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.104E+006
      Log Koc:  6.708 

 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 = 2.737 (BCF = 546.2)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+005  hours   (5782 days)
    Half-Life from Model Lake : 1.514E+006  hours   (6.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0126          1.52         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.89e+003 hr




                    

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