ChemSpider 2D Image | 2-Chloroethyldimethylamine | C4H10ClN

2-Chloroethyldimethylamine

  • Molecular FormulaC4H10ClN
  • Average mass107.582 Da
  • Monoisotopic mass107.050179 Da
  • ChemSpider ID7613

More details:

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

107-99-3 [RN]
2-(Dimethylamino)ethyl chloride
203-540-7 [EINECS]
2-Chlor-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-Chloroethyldimethylamine
2-Chloro-N,N-dimethylethanamine [ACD/IUPAC Name]
2-Chloro-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-CHLORO-N,N-DIMETHYLETHYLAMINE
Ethanamine, 2-chloro-N,N-dimethyl- [ACD/Index Name]
(2-Chloroethyl)dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9UK81G2OHJ [DBID]
AI3-09209 [DBID]
BRN 0605280 [DBID]
BRN 1209235 [DBID] [ACD/IUPAC Name]
CCRIS 4693 [DBID]
CCRIS 4802 [DBID]
CCRIS 5796 [DBID]
NSC 2652 [DBID]
NSC111230 [DBID]
NSC123444 [DBID]
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  • Miscellaneous
  • 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, version: 14.00

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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