Found 1369 results

Search term: MF = 'C_{9}H_{18}ClNO'
ChemSpider 2D Image | 2-(Chloromethyl)-4-isobutylmorpholine | C9H18ClNO

2-(Chloromethyl)-4-isobutylmorpholine

  • Molecular FormulaC9H18ClNO
  • Average mass191.698 Da
  • Monoisotopic mass191.107697 Da
  • ChemSpider ID4143734

More details:

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

2-(Chlormethyl)-4-isobutylmorpholin [German] [ACD/IUPAC Name]
2-(chloromethyl)-4-(2-methylpropyl)morpholine
2-(Chloromethyl)-4-isobutylmorpholine [ACD/IUPAC Name]
2-(Chlorométhyl)-4-isobutylmorpholine [French] [ACD/IUPAC Name]
851116-63-7 [RN]
Morpholine, 2-(chloromethyl)-4-(2-methylpropyl)- [ACD/Index Name]
MFCD06655811 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 244.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 101.9±21.8 °C
Index of Refraction: 1.451
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.14
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 6.15
ACD/KOC (pH 7.4): 107.92
Polar Surface Area: 12 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 192.0±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0328  (Modified Grain method)
    Subcooled liquid VP: 0.0391 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):  1.657e+004
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-007  atm-m3/mole
   Group Method:   3.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.993E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -4.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0077
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1802
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1043
 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):  5.21 Pa (0.0391 mm Hg)
  Log Koa (Koawin est  ): 6.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-005 
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  9.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3160 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.6
      Log Koc:  2.028 

 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 = 0.627 (BCF = 4.235)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.456E+005  hours   (1.024E+004 days)
    Half-Life from Model Lake :  2.68E+006  hours   (1.117E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0275          2.02         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement