2-Chloro-N,N-dimethylethanamine C4H10ClN structure

C4H10ClN structure
Molecular Formula C4H10ClN
Average mass 107.582 Da
Density 0.9±0.1 g/cm3
Boiling Point 57.8±13.0 °C at 760 mmHg
Flash Point -11.2±19.8 °C
Molar Refractivity 29.2±0.3 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 25.9±3.0 dyne/cm
Molar Volume 113.2±3.0 cm3
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30509]
    • Safety:

      20/21/22 Novochemy
      [NC-30509]
      20/21/36/37/39 Novochemy
      [NC-30509]
      GHS07; GHS09 Novochemy
      [NC-30509]
      H332; H403 Novochemy
      [NC-30509]
      P332+P313; P305+P351+P338 Novochemy
      [NC-30509]
      R52/53 Novochemy
      [NC-30509]
      Warning Novochemy
      [NC-30509]
  • Gas Chromatography
    • Retention Index (Kovats):

      693 (estimated with error: 89) NIST Spectra mainlib_230166, replib_221224, replib_288472
    • Retention Index (Normal Alkane):

      746 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107993; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      750.38 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 2 min; Start time: 5 min; CAS no: 107993; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Jagadeshwar Reddy, T.; Prabhakar, S.; Ravi Kumar, M.; Vijaya Saradhi, U.V.R.; Vairamani, M., Mass spectral studies of a series of N,N-dialkyl aminoethyl-2-chlorides and trimethyl silyl ethers of N,N-dialkyl aminoethane-2-ols under electron impact conditions, J. Mass Spectrom., 41, 2006, 59-70.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 57.8±13.0 °C at 760 mmHg
Vapour Pressure: 214.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.1±3.0 kJ/mol
Flash Point: -11.2±19.8 °C
Index of Refraction: 1.428
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.78
Polar Surface Area: 3 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 113.2±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) = 0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 111.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 24.3 (Mean VP of Antoine & Grain methods)
 BP (exp database): 110 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.417e+005
 log Kow used: 0.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7438e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-005 atm-m3/mole
 Group Method: 3.30E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.423E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.78 (KowWin est)
 Log Kaw used: -3.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.935
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3797
 Biowin2 (Non-Linear Model) : 0.0695
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5334 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3039 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4080
 Biowin6 (MITI Non-Linear Model): 0.2385
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3606
 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): 3.05E+003 Pa (22.9 mm Hg)
 Log Koa (Koawin est ): 3.935
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.83E-010 
 Octanol/air (Koa) model: 2.11E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.55E-008 
 Mackay model : 7.86E-008 
 Octanol/air (Koa) model: 1.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.0932 E-12 cm3/molecule-sec
 Half-Life = 1.755 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.065 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.7E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 52.95
 Log Koc: 1.724 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.78 (estimated)

 Volatilization from Water:
 Henry LC: 3.3E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 185.1 hours (7.712 days)
 Half-Life from Model Lake : 2106 hours (87.75 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.41 42.1 1000 
 Water 50.5 900 1000 
 Soil 47 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 584 hr




 

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